benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate

C35H35NO4 — CID 58714958

IUPACbenzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate
SMILESCc1ccc(C(=O)NCCCC=C(C(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1C
InChIInChI=1S/C35H35NO4/c1-26-16-17-31(23-27(26)2)34(37)36-22-10-9-15-33(35(38)40-25-29-13-7-4-8-14-29)30-18-20-32(21-19-30)39-24-28-11-5-3-6-12-28/h3-8,11-21,23H,9-10,22,24-25H2,1-2H3,(H,36,37)
InChIKeyCEISRKBTAUSXCP-UHFFFAOYSA-N
MW533.67 g/mol
LogP7.22
Rot. Bonds12

About benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate

benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate (PubChem CID 58714958) has the molecular formula C35H35NO4 and a molecular weight of 533.67 g/mol. Its IUPAC name is benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate.

Molecular Properties

Compound Namebenzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate
PubChem CID58714958
Molecular FormulaC35H35NO4
Molecular Weight533.67 g/mol
Exact Mass533.26
IUPAC Namebenzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate
SMILESCc1ccc(C(=O)NCCCC=C(C(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1C
InChIInChI=1S/C35H35NO4/c1-26-16-17-31(23-27(26)2)34(37)36-22-10-9-15-33(35(38)40-25-29-13-7-4-8-14-29)30-18-20-32(21-19-30)39-24-28-11-5-3-6-12-28/h3-8,11-21,23H,9-10,22,24-25H2,1-2H3,(H,36,37)
InChIKeyCEISRKBTAUSXCP-UHFFFAOYSA-N
XLogP7.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate?
The IUPAC name of benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate (CID 58714958) is benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate.
What is the SMILES notation for benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate?
The canonical SMILES for benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate is Cc1ccc(C(=O)NCCCC=C(C(=O)OCc2ccccc2)c2ccc(OCc3ccccc3)cc2)cc1C.
What is the InChIKey of benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate?
The InChIKey is CEISRKBTAUSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO4/c1-26-16-17-31(23-27(26)2)34(37)36-22-10-9-15-33(35(38)40-25-29-13-7-4-8-14-29)30-18-20-32(21-19-30)39-24-28-11-5-3-6-12-28/h3-8,11-21,23H,9-10,22,24-25H2,1-2H3,(H,36,37).
What are the key properties of benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate?
benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate has a molecular weight of 533.67 g/mol, XLogP of 7.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate is sourced from PubChem (CID 58714958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).