(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid

C16H18ClNO3 — CID 81295028

IUPAC(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC1(NC(=O)c2ccc(/C=C/C(=O)O)c(Cl)c2)CCCC1
InChIInChI=1S/C16H18ClNO3/c1-16(8-2-3-9-16)18-15(21)12-5-4-11(13(17)10-12)6-7-14(19)20/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyGPALWTRJXXBLKY-VOTSOKGWSA-N
MW307.78 g/mol
LogP3.50
Rot. Bonds4

About (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81295028) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81295028
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC1(NC(=O)c2ccc(/C=C/C(=O)O)c(Cl)c2)CCCC1
InChIInChI=1S/C16H18ClNO3/c1-16(8-2-3-9-16)18-15(21)12-5-4-11(13(17)10-12)6-7-14(19)20/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)(H,19,20)/b7-6+
InChIKeyGPALWTRJXXBLKY-VOTSOKGWSA-N
XLogP3.50
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 ≤ 53.50
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-methyl-5-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475820
(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308303
3-chloro-4-iodo-N-(1-methylcyclohexyl)benzamide
CID 103222033
(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
CID 102700386
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
(E)-3-[2-chloro-4-(1-methoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308004
3-bromo-4-chloro-N-(1-methylcyclohexyl)benzamide
CID 107999496
(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81294234
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 107298029
5,6-dichloro-N-(1-methylcyclopentyl)pyridine-3-carboxamide
CID 61367940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid (CID 81295028) is (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid is CC1(NC(=O)c2ccc(/C=C/C(=O)O)c(Cl)c2)CCCC1.
What is the InChIKey of (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is GPALWTRJXXBLKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(8-2-3-9-16)18-15(21)12-5-4-11(13(17)10-12)6-7-14(19)20/h4-7,10H,2-3,8-9H2,1H3,(H,18,21)(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 307.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81295028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).