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'}

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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).