3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid

C14H15ClO3 — CID 170837652

IUPAC3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
SMILESCCc1cccc(C(Cl)C(C)=O)c1C=CC(=O)O
InChIInChI=1S/C14H15ClO3/c1-3-10-5-4-6-12(14(15)9(2)16)11(10)7-8-13(17)18/h4-8,14H,3H2,1-2H3,(H,17,18)
InChIKeyCZEVFQZWXVXJKP-UHFFFAOYSA-N
MW266.72 g/mol
LogP3.22
Rot. Bonds5

About 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid

3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid (PubChem CID 170837652) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
PubChem CID170837652
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid
SMILESCCc1cccc(C(Cl)C(C)=O)c1C=CC(=O)O
InChIInChI=1S/C14H15ClO3/c1-3-10-5-4-6-12(14(15)9(2)16)11(10)7-8-13(17)18/h4-8,14H,3H2,1-2H3,(H,17,18)
InChIKeyCZEVFQZWXVXJKP-UHFFFAOYSA-N
XLogP3.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.22
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-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979
3-[2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 170837641
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
3-[2,6-bis(2-methylprop-2-enyl)phenyl]prop-2-enoic acid
CID 54175418
1-chloro-1-[2-hydroxy-3-(hydroxymethyl)phenyl]propan-2-one
CID 130925789
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
1-chloro-1-[3-ethyl-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640923
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
(E)-3-[2-(1-chloro-2-oxopropyl)-4-methylphenyl]prop-2-enoic acid
CID 134616975
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid (CID 170837652) is 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid is CCc1cccc(C(Cl)C(C)=O)c1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid?
The InChIKey is CZEVFQZWXVXJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-3-10-5-4-6-12(14(15)9(2)16)11(10)7-8-13(17)18/h4-8,14H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid?
3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid has a molecular weight of 266.72 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloro-2-oxopropyl)-6-ethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 170837652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).