2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide

C27H20F2N2O4 — CID 2192220

IUPAC2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F
InChIInChI=1S/C27H20F2N2O4/c28-20-7-3-1-5-18(20)26(34)30-22-11-9-17(15-25(22)33)13-16-10-12-24(32)23(14-16)31-27(35)19-6-2-4-8-21(19)29/h1-12,14-15,32-33H,13H2,(H,30,34)(H,31,35)
InChIKeyPHYCHQQRJUZTGW-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.47
Rot. Bonds6

About 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide

2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide (PubChem CID 2192220) has the molecular formula C27H20F2N2O4 and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide
PubChem CID2192220
Molecular FormulaC27H20F2N2O4
Molecular Weight474.46 g/mol
Exact Mass474.14
IUPAC Name2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide
SMILESO=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F
InChIInChI=1S/C27H20F2N2O4/c28-20-7-3-1-5-18(20)26(34)30-22-11-9-17(15-25(22)33)13-16-10-12-24(32)23(14-16)31-27(35)19-6-2-4-8-21(19)29/h1-12,14-15,32-33H,13H2,(H,30,34)(H,31,35)
InChIKeyPHYCHQQRJUZTGW-UHFFFAOYSA-N
XLogP5.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide (CID 2192220) is 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide is O=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide?
The InChIKey is PHYCHQQRJUZTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O4/c28-20-7-3-1-5-18(20)26(34)30-22-11-9-17(15-25(22)33)13-16-10-12-24(32)23(14-16)31-27(35)19-6-2-4-8-21(19)29/h1-12,14-15,32-33H,13H2,(H,30,34)(H,31,35).
What are the key properties of 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide?
2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide has a molecular weight of 474.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 2192220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).