(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid

C16H20ClNO3 — CID 81293865

IUPAC(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCCCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-3-4-5-10-18(2)16(21)13-7-6-12(14(17)11-13)8-9-15(19)20/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)/b9-8+
InChIKeyQXNUJXLQQUYLGG-CMDGGOBGSA-N
MW309.79 g/mol
LogP3.70
Rot. Bonds7

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

(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81293865) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81293865
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCCCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C16H20ClNO3/c1-3-4-5-10-18(2)16(21)13-7-6-12(14(17)11-13)8-9-15(19)20/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)/b9-8+
InChIKeyQXNUJXLQQUYLGG-CMDGGOBGSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293773
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
(E)-3-[2-fluoro-4-[methyl(2-methylsulfanylethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 115987014
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
3-fluoro-4-hydroxy-N-methyl-N-octylbenzamide
CID 175536796
3-chloro-4-iodo-N-methyl-N-propylbenzamide
CID 103736028
3-chloro-4-hydroxy-N-methyl-N-propylbenzamide
CID 43271538
(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 82729763
(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid (CID 81293865) is (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid is CCCCCN(C)C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is QXNUJXLQQUYLGG-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-4-5-10-18(2)16(21)13-7-6-12(14(17)11-13)8-9-15(19)20/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81293865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).