7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid

C33H33FO6 — CID 19930912

IUPAC7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid
SMILESCOC1CCC(OC)(c2cccc(COc3ccc4c(-c5ccc(F)cc5)c(CO)c(C(=O)O)cc4c3)c2)CC1
InChIInChI=1S/C33H33FO6/c1-38-26-12-14-33(39-2,15-13-26)24-5-3-4-21(16-24)20-40-27-10-11-28-23(17-27)18-29(32(36)37)30(19-35)31(28)22-6-8-25(34)9-7-22/h3-11,16-18,26,35H,12-15,19-20H2,1-2H3,(H,36,37)
InChIKeyIRKBLSGKLMUREM-UHFFFAOYSA-N
MW544.62 g/mol
LogP6.85
Rot. Bonds9

About 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid

7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid (PubChem CID 19930912) has the molecular formula C33H33FO6 and a molecular weight of 544.62 g/mol. Its IUPAC name is 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid
PubChem CID19930912
Molecular FormulaC33H33FO6
Molecular Weight544.62 g/mol
Exact Mass544.23
IUPAC Name7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid
SMILESCOC1CCC(OC)(c2cccc(COc3ccc4c(-c5ccc(F)cc5)c(CO)c(C(=O)O)cc4c3)c2)CC1
InChIInChI=1S/C33H33FO6/c1-38-26-12-14-33(39-2,15-13-26)24-5-3-4-21(16-24)20-40-27-10-11-28-23(17-27)18-29(32(36)37)30(19-35)31(28)22-6-8-25(34)9-7-22/h3-11,16-18,26,35H,12-15,19-20H2,1-2H3,(H,36,37)
InChIKeyIRKBLSGKLMUREM-UHFFFAOYSA-N
XLogP6.85
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
The IUPAC name of 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid (CID 19930912) is 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid is COC1CCC(OC)(c2cccc(COc3ccc4c(-c5ccc(F)cc5)c(CO)c(C(=O)O)cc4c3)c2)CC1.
What is the InChIKey of 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
The InChIKey is IRKBLSGKLMUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FO6/c1-38-26-12-14-33(39-2,15-13-26)24-5-3-4-21(16-24)20-40-27-10-11-28-23(17-27)18-29(32(36)37)30(19-35)31(28)22-6-8-25(34)9-7-22/h3-11,16-18,26,35H,12-15,19-20H2,1-2H3,(H,36,37).
What are the key properties of 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid?
7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid has a molecular weight of 544.62 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(1,4-dimethoxycyclohexyl)phenyl]methoxy]-4-(4-fluorophenyl)-3-(hydroxymethyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 19930912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).