2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride

C97H95ClN6O15 — CID 159450838

IUPAC2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
SMILESC.C=C(C)C(=O)Cl.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.CCC(CO)(CO)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C50H47N3O8.C42H39N3O6.C4H5ClO.CH4/c1-7-50(29-58-47(55)32(2)3,30-59-48(56)33(4)5)31-60-49(57)34(6)61-41-26-27-42(43(54)28-41)46-52-44(39-22-18-37(19-23-39)35-14-10-8-11-15-35)51-45(53-46)40-24-20-38(21-25-40)36-16-12-9-13-17-36;1-3-42(25-46,26-47)27-50-41(49)28(2)51-35-22-23-36(37(48)24-35)40-44-38(33-18-14-31(15-19-33)29-10-6-4-7-11-29)43-39(45-40)34-20-16-32(17-21-34)30-12-8-5-9-13-30;1-3(2)4(5)6;/h8-28,34,54H,2,4,7,29-31H2,1,3,5-6H3;4-24,28,46-48H,3,25-27H2,1-2H3;1H2,2H3;1H4
InChIKeyLTIVZZFUUIMIST-UHFFFAOYSA-N
MW1620.31 g/mol
LogP19.43
Rot. Bonds31

About 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride

2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride (PubChem CID 159450838) has the molecular formula C97H95ClN6O15 and a molecular weight of 1620.31 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
PubChem CID159450838
Molecular FormulaC97H95ClN6O15
Molecular Weight1620.31 g/mol
Exact Mass1618.65
IUPAC Name2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
SMILESC.C=C(C)C(=O)Cl.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.CCC(CO)(CO)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C50H47N3O8.C42H39N3O6.C4H5ClO.CH4/c1-7-50(29-58-47(55)32(2)3,30-59-48(56)33(4)5)31-60-49(57)34(6)61-41-26-27-42(43(54)28-41)46-52-44(39-22-18-37(19-23-39)35-14-10-8-11-15-35)51-45(53-46)40-24-20-38(21-25-40)36-16-12-9-13-17-36;1-3-42(25-46,26-47)27-50-41(49)28(2)51-35-22-23-36(37(48)24-35)40-44-38(33-18-14-31(15-19-33)29-10-6-4-7-11-29)43-39(45-40)34-20-16-32(17-21-34)30-12-8-5-9-13-30;1-3(2)4(5)6;/h8-28,34,54H,2,4,7,29-31H2,1,3,5-6H3;4-24,28,46-48H,3,25-27H2,1-2H3;1H2,2H3;1H4
InChIKeyLTIVZZFUUIMIST-UHFFFAOYSA-N
XLogP19.43
TPSA298.99 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.31
LogP ≤ 519.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158700836
[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930181
[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]-2-(prop-2-enoyloxymethylcarbamoyloxymethyl)butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930203
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl 2-methylprop-2-enoate;2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl prop-2-enoate
CID 158480090
[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930189
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
CID 165088688
2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[3-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]-2,2-bis[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxy]ethoxy]ethoxy]ethyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 159480204
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
CID 136994075
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one
CID 163582279
[2,2-bis(butylcarbamoyloxymethyl)-3-(4,4-diethoxyhexylcarbamoyloxy)propyl] 2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3-hydroxyphenoxy]propanoate
CID 136510256
ethyl 2-[4-[4,6-bis[4-(1-ethoxy-1-oxopropan-2-yl)oxynaphthalen-1-yl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 135553630

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride (CID 159450838) is 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride is C.C=C(C)C(=O)Cl.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.CCC(CO)(CO)COC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?
The InChIKey is LTIVZZFUUIMIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N3O8.C42H39N3O6.C4H5ClO.CH4/c1-7-50(29-58-47(55)32(2)3,30-59-48(56)33(4)5)31-60-49(57)34(6)61-41-26-27-42(43(54)28-41)46-52-44(39-22-18-37(19-23-39)35-14-10-8-11-15-35)51-45(53-46)40-24-20-38(21-25-40)36-16-12-9-13-17-36;1-3-42(25-46,26-47)27-50-41(49)28(2)51-35-22-23-36(37(48)24-35)40-44-38(33-18-14-31(15-19-33)29-10-6-4-7-11-29)43-39(45-40)34-20-16-32(17-21-34)30-12-8-5-9-13-30;1-3(2)4(5)6;/h8-28,34,54H,2,4,7,29-31H2,1,3,5-6H3;4-24,28,46-48H,3,25-27H2,1-2H3;1H2,2H3;1H4.
What are the key properties of 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride?
2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride has a molecular weight of 1620.31 g/mol, XLogP of 19.43, 31 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 159450838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).