5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid

C16H20ClNO3 — CID 82845513

IUPAC5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(C)CCCC(=O)O)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-11-6-7-13(10-14(11)17)8-9-15(19)18-12(2)4-3-5-16(20)21/h6-10,12H,3-5H2,1-2H3,(H,18,19)(H,20,21)/b9-8+
InChIKeyJTWVFWSCQUABCR-CMDGGOBGSA-N
MW309.79 g/mol
LogP3.42
Rot. Bonds7

About 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid

5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 82845513) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID82845513
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(/C=C/C(=O)NC(C)CCCC(=O)O)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-11-6-7-13(10-14(11)17)8-9-15(19)18-12(2)4-3-5-16(20)21/h6-10,12H,3-5H2,1-2H3,(H,18,19)(H,20,21)/b9-8+
InChIKeyJTWVFWSCQUABCR-CMDGGOBGSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.42
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

(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357562
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 115746114
3-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114008

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid (CID 82845513) is 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid is Cc1ccc(/C=C/C(=O)NC(C)CCCC(=O)O)cc1Cl.
What is the InChIKey of 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is JTWVFWSCQUABCR-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-11-6-7-13(10-14(11)17)8-9-15(19)18-12(2)4-3-5-16(20)21/h6-10,12H,3-5H2,1-2H3,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 82845513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).