2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C60H62N4O16 — CID 90224731

IUPAC2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(C(c3ccc(OC(=O)NCCOC(=O)C(=C)C)cc3)c3ccc(OC(=O)NCCOC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C60H62N4O16/c1-37(2)53(65)73-33-29-61-57(69)77-47-21-13-43(14-22-47)51(44-15-23-48(24-16-44)78-58(70)62-30-34-74-54(66)38(3)4)41-9-11-42(12-10-41)52(45-17-25-49(26-18-45)79-59(71)63-31-35-75-55(67)39(5)6)46-19-27-50(28-20-46)80-60(72)64-32-36-76-56(68)40(7)8/h9-28,51-52H,1,3,5,7,29-36H2,2,4,6,8H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)
InChIKeyNDAPHMXCPNKXCB-UHFFFAOYSA-N
MW1095.17 g/mol
LogP8.88
Rot. Bonds26

About 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 90224731) has the molecular formula C60H62N4O16 and a molecular weight of 1095.17 g/mol. Its IUPAC name is 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID90224731
Molecular FormulaC60H62N4O16
Molecular Weight1095.17 g/mol
Exact Mass1094.42
IUPAC Name2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(C(c3ccc(OC(=O)NCCOC(=O)C(=C)C)cc3)c3ccc(OC(=O)NCCOC(=O)C(=C)C)cc3)cc2)cc1
InChIInChI=1S/C60H62N4O16/c1-37(2)53(65)73-33-29-61-57(69)77-47-21-13-43(14-22-47)51(44-15-23-48(24-16-44)78-58(70)62-30-34-74-54(66)38(3)4)41-9-11-42(12-10-41)52(45-17-25-49(26-18-45)79-59(71)63-31-35-75-55(67)39(5)6)46-19-27-50(28-20-46)80-60(72)64-32-36-76-56(68)40(7)8/h9-28,51-52H,1,3,5,7,29-36H2,2,4,6,8H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)
InChIKeyNDAPHMXCPNKXCB-UHFFFAOYSA-N
XLogP8.88
TPSA258.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.17
LogP ≤ 58.88
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[[4-[[2,4-bis[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-(4-phenylphenyl)methyl]-3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446955
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 138549762
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 118588645
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118588646
2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
CID 54411581

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 90224731) is 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)c2ccc(C(c3ccc(OC(=O)NCCOC(=O)C(=C)C)cc3)c3ccc(OC(=O)NCCOC(=O)C(=C)C)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is NDAPHMXCPNKXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62N4O16/c1-37(2)53(65)73-33-29-61-57(69)77-47-21-13-43(14-22-47)51(44-15-23-48(24-16-44)78-58(70)62-30-34-74-54(66)38(3)4)41-9-11-42(12-10-41)52(45-17-25-49(26-18-45)79-59(71)63-31-35-75-55(67)39(5)6)46-19-27-50(28-20-46)80-60(72)64-32-36-76-56(68)40(7)8/h9-28,51-52H,1,3,5,7,29-36H2,2,4,6,8H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72).
What are the key properties of 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 1095.17 g/mol, XLogP of 8.88, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 90224731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).