4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid

C16H13ClO5 — CID 163677042

IUPAC4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid
SMILESO=C(Cc1ccc(O)c(O)c1)Cc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H13ClO5/c17-11-2-3-13(16(21)22)10(7-11)8-12(18)5-9-1-4-14(19)15(20)6-9/h1-4,6-7,19-20H,5,8H2,(H,21,22)
InChIKeyJHOHAZRWEZJHGM-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.80
Rot. Bonds5

About 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid

4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid (PubChem CID 163677042) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid
PubChem CID163677042
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid
SMILESO=C(Cc1ccc(O)c(O)c1)Cc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H13ClO5/c17-11-2-3-13(16(21)22)10(7-11)8-12(18)5-9-1-4-14(19)15(20)6-9/h1-4,6-7,19-20H,5,8H2,(H,21,22)
InChIKeyJHOHAZRWEZJHGM-UHFFFAOYSA-N
XLogP2.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 175278741
4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid
CID 163556642
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
1-(5-chloro-2-fluorophenyl)-3-(4-hydroxyphenyl)propan-2-one
CID 161028075
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
N-[(4-chlorophenyl)methyl]-2-(3,4-dihydroxyphenyl)acetamide
CID 113199023
N-(2,5-dichlorophenyl)-2-(3,4-dihydroxyphenyl)acetamide
CID 113199169
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
4-chloro-2-(cyanomethyl)benzoic acid
CID 12603203
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
CID 171689350

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid?
The IUPAC name of 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid (CID 163677042) is 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid is O=C(Cc1ccc(O)c(O)c1)Cc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid?
The InChIKey is JHOHAZRWEZJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO5/c17-11-2-3-13(16(21)22)10(7-11)8-12(18)5-9-1-4-14(19)15(20)6-9/h1-4,6-7,19-20H,5,8H2,(H,21,22).
What are the key properties of 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid?
4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid has a molecular weight of 320.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(3,4-dihydroxyphenyl)-2-oxopropyl]benzoic acid is sourced from PubChem (CID 163677042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).