(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid

C12H13ClO3 — CID 83969113

IUPAC(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
SMILESCCOc1c(C)cc(Cl)cc1/C=C\C(=O)O
InChIInChI=1S/C12H13ClO3/c1-3-16-12-8(2)6-10(13)7-9(12)4-5-11(14)15/h4-7H,3H2,1-2H3,(H,14,15)/b5-4-
InChIKeyHLSPDTUGHFAPAS-PLNGDYQASA-N
MW240.69 g/mol
LogP3.14
Rot. Bonds4

About (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid

(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid (PubChem CID 83969113) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
PubChem CID83969113
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
SMILESCCOc1c(C)cc(Cl)cc1/C=C\C(=O)O
InChIInChI=1S/C12H13ClO3/c1-3-16-12-8(2)6-10(13)7-9(12)4-5-11(14)15/h4-7H,3H2,1-2H3,(H,14,15)/b5-4-
InChIKeyHLSPDTUGHFAPAS-PLNGDYQASA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.14
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

(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
2-(5-chloro-2-ethoxy-3-methylphenyl)propanoic acid
CID 83899428
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43516454
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid (CID 83969113) is (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid is CCOc1c(C)cc(Cl)cc1/C=C\C(=O)O.
What is the InChIKey of (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid?
The InChIKey is HLSPDTUGHFAPAS-PLNGDYQASA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-16-12-8(2)6-10(13)7-9(12)4-5-11(14)15/h4-7H,3H2,1-2H3,(H,14,15)/b5-4-.
What are the key properties of (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid?
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 83969113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).