(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid

C13H13ClO3 — CID 134617122

IUPAC(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(CC(=O)CCl)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13ClO3/c1-9-2-3-11(7-12(15)8-14)10(6-9)4-5-13(16)17/h2-6H,7-8H2,1H3,(H,16,17)/b5-4+
InChIKeyAKRBHYGMLLJZSU-SNAWJCMRSA-N
MW252.70 g/mol
LogP2.44
Rot. Bonds5

About (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid

(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid (PubChem CID 134617122) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
PubChem CID134617122
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(CC(=O)CCl)c(/C=C/C(=O)O)c1
InChIInChI=1S/C13H13ClO3/c1-9-2-3-11(7-12(15)8-14)10(6-9)4-5-13(16)17/h2-6H,7-8H2,1H3,(H,16,17)/b5-4+
InChIKeyAKRBHYGMLLJZSU-SNAWJCMRSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
(E)-3-[4-(3-chloro-2-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134627537
1-chloro-3-(2-hydroxy-4-methylphenyl)propan-2-one
CID 130895679
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
1-chloro-3-(4-methyl-2-sulfanylphenyl)propan-2-one
CID 130777720
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
1-chloro-3-(2-iodo-5-methylphenyl)propan-2-one
CID 130939127
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid (CID 134617122) is (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid is Cc1ccc(CC(=O)CCl)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is AKRBHYGMLLJZSU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-9-2-3-11(7-12(15)8-14)10(6-9)4-5-13(16)17/h2-6H,7-8H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 134617122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).