4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid

C15H13Cl2NO3 — CID 79192531

IUPAC4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H13Cl2NO3/c16-11-4-1-9(13(17)8-11)3-6-14(19)18-12-5-2-10(7-12)15(20)21/h1-6,8,10,12H,7H2,(H,18,19)(H,20,21)
InChIKeyQWNQKPLAKRCOOJ-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.15
Rot. Bonds4

About 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid

4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192531) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192531
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C15H13Cl2NO3/c16-11-4-1-9(13(17)8-11)3-6-14(19)18-12-5-2-10(7-12)15(20)21/h1-6,8,10,12H,7H2,(H,18,19)(H,20,21)
InChIKeyQWNQKPLAKRCOOJ-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-fluorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79209352
4-(3-phenylprop-2-enoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209369
(E)-N-cycloheptyl-3-(2,4-dichlorophenyl)prop-2-enamide
CID 895594
(E)-N-cyclooctyl-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6042674
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 115344534
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 6082811
4-[(3-chloro-4-fluorobenzoyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 82875478
2-cyclopropyl-2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 76954378
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110070

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79192531) is 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid is O=C(C=Cc1ccc(Cl)cc1Cl)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is QWNQKPLAKRCOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-11-4-1-9(13(17)8-11)3-6-14(19)18-12-5-2-10(7-12)15(20)21/h1-6,8,10,12H,7H2,(H,18,19)(H,20,21).
What are the key properties of 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 326.18 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).