ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate

C30H39NO5 — CID 46102491

IUPACethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
SMILESCCCCCCCOc1ccc(C(=O)NC2C=CC(C(C(=O)OCC)c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C30H39NO5/c1-4-6-7-8-9-19-36-26-17-14-22(15-18-26)29(32)31-25-16-13-24(20-25)28(30(33)35-5-2)23-11-10-12-27(21-23)34-3/h10-18,21,24-25,28H,4-9,19-20H2,1-3H3,(H,31,32)
InChIKeyUUVVLUZZEZAPOC-UHFFFAOYSA-N
MW493.64 g/mol
LogP6.07
Rot. Bonds14

About ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate

ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate (PubChem CID 46102491) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
PubChem CID46102491
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Nameethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
SMILESCCCCCCCOc1ccc(C(=O)NC2C=CC(C(C(=O)OCC)c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C30H39NO5/c1-4-6-7-8-9-19-36-26-17-14-22(15-18-26)29(32)31-25-16-13-24(20-25)28(30(33)35-5-2)23-11-10-12-27(21-23)34-3/h10-18,21,24-25,28H,4-9,19-20H2,1-3H3,(H,31,32)
InChIKeyUUVVLUZZEZAPOC-UHFFFAOYSA-N
XLogP6.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761316
methyl (2S)-2-[(1S,4S)-4-[(4-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(4-methoxyphenyl)acetate
CID 93293995
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 92762035
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate (CID 46102491) is ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate is CCCCCCCOc1ccc(C(=O)NC2C=CC(C(C(=O)OCC)c3cccc(OC)c3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate?
The InChIKey is UUVVLUZZEZAPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-4-6-7-8-9-19-36-26-17-14-22(15-18-26)29(32)31-25-16-13-24(20-25)28(30(33)35-5-2)23-11-10-12-27(21-23)34-3/h10-18,21,24-25,28H,4-9,19-20H2,1-3H3,(H,31,32).
What are the key properties of ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate?
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate has a molecular weight of 493.64 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate is sourced from PubChem (CID 46102491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).