1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid

C20H17ClO5 — CID 139835013

IUPAC1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
SMILESCOc1cc2cc(CO)c(C(=O)O)c(-c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C20H17ClO5/c1-25-16-8-12-7-13(10-22)19(20(23)24)18(15(12)9-17(16)26-2)11-3-5-14(21)6-4-11/h3-9,22H,10H2,1-2H3,(H,23,24)
InChIKeyBUWYUXOKQVGDMC-UHFFFAOYSA-N
MW372.80 g/mol
LogP4.37
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid

1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid (PubChem CID 139835013) has the molecular formula C20H17ClO5 and a molecular weight of 372.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
PubChem CID139835013
Molecular FormulaC20H17ClO5
Molecular Weight372.80 g/mol
Exact Mass372.08
IUPAC Name1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
SMILESCOc1cc2cc(CO)c(C(=O)O)c(-c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C20H17ClO5/c1-25-16-8-12-7-13(10-22)19(20(23)24)18(15(12)9-17(16)26-2)11-3-5-14(21)6-4-11/h3-9,22H,10H2,1-2H3,(H,23,24)
InChIKeyBUWYUXOKQVGDMC-UHFFFAOYSA-N
XLogP4.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dichlorophenyl)-6,7-dimethoxy-3-methoxycarbonylnaphthalene-2-carboxylic acid
CID 10646519
2-(4-chlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 18073642
9,10-bis(4-chlorophenyl)-2,3,6,7-tetramethoxyanthracene
CID 56602037
3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 165394364
4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinoline-3-carboxylic acid
CID 22097630
methyl 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6,7-dimethoxynaphthalene-2-carboxylate
CID 10840332
2-(7-chloro-3-methoxynaphthalen-2-yl)acetic acid
CID 117380053
2-[1-(4-chlorophenyl)-3-(methoxymethyl)naphthalen-2-yl]acetic acid
CID 129163524
(2,3,7-trimethoxyphenanthren-9-yl)methanol
CID 71486073
5-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 100951026
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475
1-(4-chlorophenyl)-6,7-dimethoxy-2-phenylisoquinolin-3-one
CID 134912871

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid (CID 139835013) is 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid is COc1cc2cc(CO)c(C(=O)O)c(-c3ccc(Cl)cc3)c2cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
The InChIKey is BUWYUXOKQVGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO5/c1-25-16-8-12-7-13(10-22)19(20(23)24)18(15(12)9-17(16)26-2)11-3-5-14(21)6-4-11/h3-9,22H,10H2,1-2H3,(H,23,24).
What are the key properties of 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid?
1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid has a molecular weight of 372.80 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 139835013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).