[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

C37H35NO12 — CID 145317820

IUPAC[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc1
InChIInChI=1S/C37H35NO12/c1-4-33(39)45-20-8-7-19-44-23-31(48-35(41)6-3)24-46-28-13-9-26(10-14-28)37(43)50-32-18-17-30(21-27(32)22-38)49-36(42)25-11-15-29(16-12-25)47-34(40)5-2/h4-6,9-18,21-22,31,38H,1-3,7-8,19-20,23-24H2/b38-22+
InChIKeyZGMBRMVMEJWZMX-NNLKUIAGSA-N
MW685.68 g/mol
LogP5.22
Rot. Bonds20

About [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate

[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (PubChem CID 145317820) has the molecular formula C37H35NO12 and a molecular weight of 685.68 g/mol. Its IUPAC name is [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.

Molecular Properties

Compound Name[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
PubChem CID145317820
Molecular FormulaC37H35NO12
Molecular Weight685.68 g/mol
Exact Mass685.22
IUPAC Name[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc1
InChIInChI=1S/C37H35NO12/c1-4-33(39)45-20-8-7-19-44-23-31(48-35(41)6-3)24-46-28-13-9-26(10-14-28)37(43)50-32-18-17-30(21-27(32)22-38)49-36(42)25-11-15-29(16-12-25)47-34(40)5-2/h4-6,9-18,21-22,31,38H,1-3,7-8,19-20,23-24H2/b38-22+
InChIKeyZGMBRMVMEJWZMX-NNLKUIAGSA-N
XLogP5.22
TPSA173.81 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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
[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
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[3-chloro-4-[4-(2-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 139761029
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
[4-(4-methoxyphenyl)phenyl] 4-[3-(4-formyloxybutoxy)-2-prop-2-enoyloxypropoxy]benzoate
CID 145312743
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[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

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The IUPAC name of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate (CID 145317820) is [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate.
What is the SMILES notation for [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The canonical SMILES for [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is [H]/N=C/c1cc(OC(=O)c2ccc(OC(=O)C=C)cc2)ccc1OC(=O)c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc1.
What is the InChIKey of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
The InChIKey is ZGMBRMVMEJWZMX-NNLKUIAGSA-N. The full InChI is InChI=1S/C37H35NO12/c1-4-33(39)45-20-8-7-19-44-23-31(48-35(41)6-3)24-46-28-13-9-26(10-14-28)37(43)50-32-18-17-30(21-27(32)22-38)49-36(42)25-11-15-29(16-12-25)47-34(40)5-2/h4-6,9-18,21-22,31,38H,1-3,7-8,19-20,23-24H2/b38-22+.
What are the key properties of [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate?
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate has a molecular weight of 685.68 g/mol, XLogP of 5.22, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate is sourced from PubChem (CID 145317820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).