[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate

C49H57NO15 — CID 145121847

IUPAC[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
SMILES[H]/N=C/c1cc(CCOC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)CCOC(=O)C=C)cc1
InChIInChI=1S/C49H57NO15/c1-8-42(51)58-26-12-11-25-57-31-40(62-45(54)24-28-59-43(52)9-2)32-61-38-18-14-36(15-19-38)47(56)63-41-22-13-34(29-37(41)30-50)23-27-60-46(55)35-16-20-39(21-17-35)64-48(4,5)33-49(6,7)65-44(53)10-3/h8-10,13-22,29-30,40,50H,1-3,11-12,23-28,31-33H2,4-7H3/b50-30+
InChIKeyROEHGHATFAZWLR-LAYPYKRHSA-N
MW899.99 g/mol
LogP7.29
Rot. Bonds29

About [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate

[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate (PubChem CID 145121847) has the molecular formula C49H57NO15 and a molecular weight of 899.99 g/mol. Its IUPAC name is [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
PubChem CID145121847
Molecular FormulaC49H57NO15
Molecular Weight899.99 g/mol
Exact Mass899.37
IUPAC Name[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
SMILES[H]/N=C/c1cc(CCOC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)CCOC(=O)C=C)cc1
InChIInChI=1S/C49H57NO15/c1-8-42(51)58-26-12-11-25-57-31-40(62-45(54)24-28-59-43(52)9-2)32-61-38-18-14-36(15-19-38)47(56)63-41-22-13-34(29-37(41)30-50)23-27-60-46(55)35-16-20-39(21-17-35)64-48(4,5)33-49(6,7)65-44(53)10-3/h8-10,13-22,29-30,40,50H,1-3,11-12,23-28,31-33H2,4-7H3/b50-30+
InChIKeyROEHGHATFAZWLR-LAYPYKRHSA-N
XLogP7.29
TPSA209.34 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.99
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate
CID 134201114
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 122417029
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium
CID 145121828
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2,3-di(prop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 172971851
[2-[(E)-(9H-fluoren-9-ylhydrazinylidene)methyl]-4-[2-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 134453369
2-[4-[4-[2-but-3-en-2-yloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 134453402
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
[4-[4-[2-[3-(1-hydroxyprop-2-enoxy)propanoyloxy]-3-prop-2-enoyloxypropoxy]benzoyl]oxy-3-(methyliminomethyl)phenyl] 4-[3-prop-2-enoyloxy-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 134576886
[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl] prop-2-enoate;formaldehyde;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(4-methoxy-2,4-dimethylpentan-2-yl)oxybenzoate;4-naphthalen-2-yl-1,3-thiazol-2-amine;prop-2-enal
CID 142364118

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?
The IUPAC name of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate (CID 145121847) is [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate.
What is the SMILES notation for [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?
The canonical SMILES for [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate is [H]/N=C/c1cc(CCOC(=O)c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)CCOC(=O)C=C)cc1.
What is the InChIKey of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?
The InChIKey is ROEHGHATFAZWLR-LAYPYKRHSA-N. The full InChI is InChI=1S/C49H57NO15/c1-8-42(51)58-26-12-11-25-57-31-40(62-45(54)24-28-59-43(52)9-2)32-61-38-18-14-36(15-19-38)47(56)63-41-22-13-34(29-37(41)30-50)23-27-60-46(55)35-16-20-39(21-17-35)64-48(4,5)33-49(6,7)65-44(53)10-3/h8-10,13-22,29-30,40,50H,1-3,11-12,23-28,31-33H2,4-7H3/b50-30+.
What are the key properties of [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate?
[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate has a molecular weight of 899.99 g/mol, XLogP of 7.29, 29 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate is sourced from PubChem (CID 145121847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).