4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid

C13H14ClNO3 — CID 74868291

IUPAC4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c14-11-4-1-3-10(9-11)6-7-12(16)15-8-2-5-13(17)18/h1,3-4,6-7,9H,2,5,8H2,(H,15,16)(H,17,18)
InChIKeyYKHBAKFRSRZUQL-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.33
Rot. Bonds6

About 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid

4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid (PubChem CID 74868291) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
PubChem CID74868291
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO3/c14-11-4-1-3-10(9-11)6-7-12(16)15-8-2-5-13(17)18/h1,3-4,6-7,9H,2,5,8H2,(H,15,16)(H,17,18)
InChIKeyYKHBAKFRSRZUQL-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457995
(E)-3-(3-chlorophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636575
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid?
The IUPAC name of 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid (CID 74868291) is 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid is O=C(O)CCCNC(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid?
The InChIKey is YKHBAKFRSRZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-11-4-1-3-10(9-11)6-7-12(16)15-8-2-5-13(17)18/h1,3-4,6-7,9H,2,5,8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid?
4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 74868291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).