methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

C28H30ClNO4 — CID 69251423

IUPACmethyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIInChI=1S/C28H30ClNO4/c1-34-27(33)21-6-4-20(5-7-21)16-19-30-24(13-15-26(30)32)12-14-25(31)28(17-2-3-18-28)22-8-10-23(29)11-9-22/h4-12,14,24H,2-3,13,15-19H2,1H3/b14-12+/t24-/m0/s1
InChIKeyRJLVLLGBWKPSPE-ZOBSEURRSA-N
MW480.00 g/mol
LogP5.30
Rot. Bonds8

About methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 69251423) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID69251423
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Namemethyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIInChI=1S/C28H30ClNO4/c1-34-27(33)21-6-4-20(5-7-21)16-19-30-24(13-15-26(30)32)12-14-25(31)28(17-2-3-18-28)22-8-10-23(29)11-9-22/h4-12,14,24H,2-3,13,15-19H2,1H3/b14-12+/t24-/m0/s1
InChIKeyRJLVLLGBWKPSPE-ZOBSEURRSA-N
XLogP5.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250557
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69248825
methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87871382
4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72562522
methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 69247914
methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714134
4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788357
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250234
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (CID 69251423) is methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1.
What is the InChIKey of methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is RJLVLLGBWKPSPE-ZOBSEURRSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-34-27(33)21-6-4-20(5-7-21)16-19-30-24(13-15-26(30)32)12-14-25(31)28(17-2-3-18-28)22-8-10-23(29)11-9-22/h4-12,14,24H,2-3,13,15-19H2,1H3/b14-12+/t24-/m0/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 480.00 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 69251423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).