4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid

C27H25FO6 — CID 19930902

IUPAC4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid
SMILESCOC1(C#CCOc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C27H25FO6/c1-32-27(10-13-33-14-11-27)9-2-12-34-21-7-8-22-19(15-21)16-23(26(30)31)24(17-29)25(22)18-3-5-20(28)6-4-18/h3-8,15-16,29H,10-14,17H2,1H3,(H,30,31)
InChIKeyKGUXNYRWDVTXMN-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.41
Rot. Bonds6

About 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid

4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid (PubChem CID 19930902) has the molecular formula C27H25FO6 and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid
PubChem CID19930902
Molecular FormulaC27H25FO6
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid
SMILESCOC1(C#CCOc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C27H25FO6/c1-32-27(10-13-33-14-11-27)9-2-12-34-21-7-8-22-19(15-21)16-23(26(30)31)24(17-29)25(22)18-3-5-20(28)6-4-18/h3-8,15-16,29H,10-14,17H2,1H3,(H,30,31)
InChIKeyKGUXNYRWDVTXMN-UHFFFAOYSA-N
XLogP4.41
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid (CID 19930902) is 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid is COC1(C#CCOc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid?
The InChIKey is KGUXNYRWDVTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO6/c1-32-27(10-13-33-14-11-27)9-2-12-34-21-7-8-22-19(15-21)16-23(26(30)31)24(17-29)25(22)18-3-5-20(28)6-4-18/h3-8,15-16,29H,10-14,17H2,1H3,(H,30,31).
What are the key properties of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid?
4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid has a molecular weight of 464.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[3-(4-methoxyoxan-4-yl)prop-2-ynoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 19930902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).