(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid

C11H11ClO4 — CID 2414113

IUPAC(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C\C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3-
InChIKeyFZFFFBWBOZMKEP-ARJAWSKDSA-N
MW242.66 g/mol
LogP2.45
Rot. Bonds4

About (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid

(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 2414113) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID2414113
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C\C(=O)O)cc(Cl)c1OC
InChIInChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3-
InChIKeyFZFFFBWBOZMKEP-ARJAWSKDSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 76977017
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970
[(1S)-1-phenylethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757565

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid (CID 2414113) is (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C\C(=O)O)cc(Cl)c1OC.
What is the InChIKey of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is FZFFFBWBOZMKEP-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-15-9-6-7(3-4-10(13)14)5-8(12)11(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3-.
What are the key properties of (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid?
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 2414113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).