(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid

C12H11ClO3 — CID 166641799

IUPAC(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
SMILESCC(Cl)C(=O)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C12H11ClO3/c1-8(13)12(16)10-5-3-2-4-9(10)6-7-11(14)15/h2-8H,1H3,(H,14,15)/b7-6+
InChIKeyGJYPUQTYHWKYLJ-VOTSOKGWSA-N
MW238.67 g/mol
LogP2.59
Rot. Bonds4

About (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid

(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid (PubChem CID 166641799) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
PubChem CID166641799
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
SMILESCC(Cl)C(=O)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C12H11ClO3/c1-8(13)12(16)10-5-3-2-4-9(10)6-7-11(14)15/h2-8H,1H3,(H,14,15)/b7-6+
InChIKeyGJYPUQTYHWKYLJ-VOTSOKGWSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.59
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-(2-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134617029
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
CID 170837874
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
CID 142952624
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid (CID 166641799) is (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid is CC(Cl)C(=O)c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid?
The InChIKey is GJYPUQTYHWKYLJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-8(13)12(16)10-5-3-2-4-9(10)6-7-11(14)15/h2-8H,1H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid has a molecular weight of 238.67 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 166641799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).