3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide

C29H22F2N2O3 — CID 142835378

About 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide

3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide (PubChem CID 142835378) has the molecular formula C29H22F2N2O3 and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide
• PubChem CID: 142835378
• Molecular Formula: C29H22F2N2O3
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.16
• IUPAC Name: 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide
• SMILES: Cc1ccc(-c2cc(O)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(N)=O)c2ccccc2c1
• InChI: InChI=1S/C29H22F2N2O3/c1-17-6-10-27(33(17)21-12-18-4-2-3-5-23(18)24(14-21)29(32)35)25-15-22(34)9-11-28(25)36-16-19-7-8-20(30)13-26(19)31/h2-15,34H,16H2,1H3,(H2,32,35)
• InChIKey: GKUGXQJBUMBLIR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide?

The IUPAC name of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide (CID 142835378) is 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide.

What is the SMILES notation for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide?

The canonical SMILES for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide is Cc1ccc(-c2cc(O)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(N)=O)c2ccccc2c1.

What is the InChIKey of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide?

The InChIKey is GKUGXQJBUMBLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O3/c1-17-6-10-27(33(17)21-12-18-4-2-3-5-23(18)24(14-21)29(32)35)25-15-22(34)9-11-28(25)36-16-19-7-8-20(30)13-26(19)31/h2-15,34H,16H2,1H3,(H2,32,35).

What are the key properties of 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide?

3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 142835378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).