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

C29H22F2N2O3 — CID 142835378

IUPAC3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide
SMILESCc1ccc(-c2cc(O)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(N)=O)c2ccccc2c1
InChIInChI=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)
InChIKeyGKUGXQJBUMBLIR-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.27
Rot. Bonds6

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 Name3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide
PubChem CID142835378
Molecular FormulaC29H22F2N2O3
Molecular Weight484.50 g/mol
Exact Mass484.16
IUPAC Name3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-hydroxyphenyl]-5-methylpyrrol-1-yl]naphthalene-1-carboxamide
SMILESCc1ccc(-c2cc(O)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(N)=O)c2ccccc2c1
InChIInChI=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)
InChIKeyGKUGXQJBUMBLIR-UHFFFAOYSA-N
XLogP6.27
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).