2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid

C12H13ClO3 — CID 82292853

IUPAC2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(OC)cc(C)c(Cl)c1C
InChIInChI=1S/C12H13ClO3/c1-6-5-9(16-4)10(7(2)11(6)13)8(3)12(14)15/h5H,3H2,1-2,4H3,(H,14,15)
InChIKeyGVDDWYBJYOIOHO-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.06
Rot. Bonds3

About 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid

2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid (PubChem CID 82292853) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid
PubChem CID82292853
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1c(OC)cc(C)c(Cl)c1C
InChIInChI=1S/C12H13ClO3/c1-6-5-9(16-4)10(7(2)11(6)13)8(3)12(14)15/h5H,3H2,1-2,4H3,(H,14,15)
InChIKeyGVDDWYBJYOIOHO-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-oxoacetamide
CID 116924450
2-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 116843073
3-chloro-6-methoxy-N',2,4-trimethylbenzohydrazide
CID 116846890
2-(2-methoxy-4,5-dimethylphenyl)prop-2-enoic acid
CID 82283268
2-(3-chloro-6-methoxy-2,4-dimethylanilino)-2-oxoacetic acid
CID 82500008
(3-aminocyclobutyl)-(3-chloro-6-methoxy-2,4-dimethylphenyl)methanone
CID 116917722
(3-chloro-6-methoxy-2,4-dimethylphenyl)-(1-methylimidazol-2-yl)methanone
CID 98022056
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193413
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)acetic acid
CID 82483238
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
1-(3-chloro-6-methoxy-2,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 110763028
(3-chloro-6-methoxy-2,4-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110763029

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid (CID 82292853) is 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid is C=C(C(=O)O)c1c(OC)cc(C)c(Cl)c1C.
What is the InChIKey of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid?
The InChIKey is GVDDWYBJYOIOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-6-5-9(16-4)10(7(2)11(6)13)8(3)12(14)15/h5H,3H2,1-2,4H3,(H,14,15).
What are the key properties of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid?
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82292853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).