4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid

C31H33ClO5 — CID 70229192

IUPAC4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)c(Cl)c2)ccc2cc(OC(C)OC)c(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C31H33ClO5/c1-17(35-2)37-28-12-22-4-6-23(21-5-7-24(30(33)34)27(32)11-21)29(36-3)25(22)13-26(28)31-14-18-8-19(15-31)10-20(9-18)16-31/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H,33,34)
InChIKeyZGXZEJDJPUSMKP-UHFFFAOYSA-N
MW521.05 g/mol
LogP7.71
Rot. Bonds7

About 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid

4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid (PubChem CID 70229192) has the molecular formula C31H33ClO5 and a molecular weight of 521.05 g/mol. Its IUPAC name is 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid
PubChem CID70229192
Molecular FormulaC31H33ClO5
Molecular Weight521.05 g/mol
Exact Mass520.20
IUPAC Name4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid
SMILESCOc1c(-c2ccc(C(=O)O)c(Cl)c2)ccc2cc(OC(C)OC)c(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C31H33ClO5/c1-17(35-2)37-28-12-22-4-6-23(21-5-7-24(30(33)34)27(32)11-21)29(36-3)25(22)13-26(28)31-14-18-8-19(15-31)10-20(9-18)16-31/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H,33,34)
InChIKeyZGXZEJDJPUSMKP-UHFFFAOYSA-N
XLogP7.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.05
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(2,4-dimethoxyphenyl)benzoic acid
CID 53227218
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-2-carboxylic acid
CID 10342802
1-[3-(1-adamantyl)-5-bromo-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 139895924
CID 66755533
CID 66755533
2-chloro-4-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226266
4-[7-(1-adamantyl)-6-(1-piperidin-1-ylethoxy)naphthalen-2-yl]benzoic acid
CID 70229189
4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid
CID 70231365
6-[3-(1-adamantyl)-4-hydroxyphenyl]-5-chloronaphthalene-1-carboxylic acid
CID 90992210
methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
CID 22000353
4-[2-[3-(1-adamantyl)-4-methoxyphenyl]-2-hydroxyethoxy]-2-hydroxybenzoic acid
CID 10225137
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
CID 167027695

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid (CID 70229192) is 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid is COc1c(-c2ccc(C(=O)O)c(Cl)c2)ccc2cc(OC(C)OC)c(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid?
The InChIKey is ZGXZEJDJPUSMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClO5/c1-17(35-2)37-28-12-22-4-6-23(21-5-7-24(30(33)34)27(32)11-21)29(36-3)25(22)13-26(28)31-14-18-8-19(15-31)10-20(9-18)16-31/h4-7,11-13,17-20H,8-10,14-16H2,1-3H3,(H,33,34).
What are the key properties of 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid?
4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid has a molecular weight of 521.05 g/mol, XLogP of 7.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-adamantyl)-1-methoxy-6-(1-methoxyethoxy)naphthalen-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 70229192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).