4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid

C28H29FO6 — CID 19930921

About 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid

4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid (PubChem CID 19930921) has the molecular formula C28H29FO6 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
• PubChem CID: 19930921
• Molecular Formula: C28H29FO6
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.19
• IUPAC Name: 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid
• SMILES: COC1(/C=C/COc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOC(C)C1
• InChI: InChI=1S/C28H29FO6/c1-18-16-28(33-2,11-13-34-18)10-3-12-35-22-8-9-23-20(14-22)15-24(27(31)32)25(17-30)26(23)19-4-6-21(29)7-5-19/h3-10,14-15,18,30H,11-13,16-17H2,1-2H3,(H,31,32)/b10-3+
• InChIKey: PUGVXKDYBGGSFK-XCVCLJGOSA-N
• XLogP: 5.36
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?

The IUPAC name of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid (CID 19930921) is 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid.

What is the SMILES notation for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?

The canonical SMILES for 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid is COC1(/C=C/COc2ccc3c(-c4ccc(F)cc4)c(CO)c(C(=O)O)cc3c2)CCOC(C)C1.

What is the InChIKey of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?

The InChIKey is PUGVXKDYBGGSFK-XCVCLJGOSA-N. The full InChI is InChI=1S/C28H29FO6/c1-18-16-28(33-2,11-13-34-18)10-3-12-35-22-8-9-23-20(14-22)15-24(27(31)32)25(17-30)26(23)19-4-6-21(29)7-5-19/h3-10,14-15,18,30H,11-13,16-17H2,1-2H3,(H,31,32)/b10-3+.

What are the key properties of 4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid?

4-(4-fluorophenyl)-3-(hydroxymethyl)-7-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid has a molecular weight of 480.53 g/mol, XLogP of 5.36, 8 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-[(E)-3-(4-methoxy-2-methyloxan-4-yl)prop-2-enoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 19930921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).