2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

C10H9ClO4 — CID 165355248

IUPAC2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(Cl)C(=O)O)ccc1O
InChIInChI=1S/C10H9ClO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-5,12H,1H3,(H,13,14)
InChIKeyYQNDCFJCEHCDDO-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.07
Rot. Bonds3

About 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 165355248) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID165355248
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(Cl)C(=O)O)ccc1O
InChIInChI=1S/C10H9ClO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-5,12H,1H3,(H,13,14)
InChIKeyYQNDCFJCEHCDDO-UHFFFAOYSA-N
XLogP2.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]pentanoic acid
CID 175346635
CID 130345281
CID 130345281
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83955231
(Z)-2-(2,5-dichlorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 83955246
2-[(4-hydroxy-3-methoxyphenyl)methylidene]dotriacontanoic acid
CID 123723408
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 7137602
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 91469122
(Z)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 10727141

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid (CID 165355248) is 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is COc1cc(C=C(Cl)C(=O)O)ccc1O.
What is the InChIKey of 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is YQNDCFJCEHCDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-5,12H,1H3,(H,13,14).
What are the key properties of 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid?
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 228.63 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 165355248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).