4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

C16H18ClNO3 — CID 60809194

IUPAC4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1Cl)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-10-15(19)18-13-8-5-12(6-9-13)16(20)21/h1-4,7,10,12-13H,5-6,8-9H2,(H,18,19)(H,20,21)/b10-7+
InChIKeyXXUUNHPUPRNNKS-JXMROGBWSA-N
MW307.78 g/mol
LogP3.11
Rot. Bonds4

About 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60809194) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60809194
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1Cl)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-10-15(19)18-13-8-5-12(6-9-13)16(20)21/h1-4,7,10,12-13H,5-6,8-9H2,(H,18,19)(H,20,21)/b10-7+
InChIKeyXXUUNHPUPRNNKS-JXMROGBWSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
3-(2-chlorophenyl)-N-cyclooctylprop-2-enamide
CID 966037
3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110070
3-[3-(2-methylphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77109183
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
3-(3-phenylprop-2-enoylamino)cyclopentane-1-carboxylic acid
CID 77110063
(E)-3-(2-chlorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 103774226
(E)-3-(2-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757177
3-(2-bromophenyl)-N-cyclopentylprop-2-enamide
CID 78906926
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
(E)-N-(4-hydroxycyclohexyl)-3-(2-methylphenyl)prop-2-enamide
CID 43389166
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110069

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 60809194) is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is O=C(/C=C/c1ccccc1Cl)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XXUUNHPUPRNNKS-JXMROGBWSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-14-4-2-1-3-11(14)7-10-15(19)18-13-8-5-12(6-9-13)16(20)21/h1-4,7,10,12-13H,5-6,8-9H2,(H,18,19)(H,20,21)/b10-7+.
What are the key properties of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).