4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid

C32H24F6N2O7 — CID 20823511

IUPAC4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4ccc(C(=O)O)c(C)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)ccc1O
InChIInChI=1S/C32H24F6N2O7/c1-15-11-17(3-7-21(15)29(46)47)27(44)39-22-13-19(5-9-25(22)42)30(31(33,34)35,32(36,37)38)20-6-10-26(43)23(14-20)40-28(45)18-4-8-24(41)16(2)12-18/h3-14,41-43H,1-2H3,(H,39,44)(H,40,45)(H,46,47)
InChIKeyPKDCMKCVJKNAJP-UHFFFAOYSA-N
MW662.54 g/mol
LogP7.03
Rot. Bonds7

About 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid

4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid (PubChem CID 20823511) has the molecular formula C32H24F6N2O7 and a molecular weight of 662.54 g/mol. Its IUPAC name is 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid
PubChem CID20823511
Molecular FormulaC32H24F6N2O7
Molecular Weight662.54 g/mol
Exact Mass662.15
IUPAC Name4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid
SMILESCc1cc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4ccc(C(=O)O)c(C)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)ccc1O
InChIInChI=1S/C32H24F6N2O7/c1-15-11-17(3-7-21(15)29(46)47)27(44)39-22-13-19(5-9-25(22)42)30(31(33,34)35,32(36,37)38)20-6-10-26(43)23(14-20)40-28(45)18-4-8-24(41)16(2)12-18/h3-14,41-43H,1-2H3,(H,39,44)(H,40,45)(H,46,47)
InChIKeyPKDCMKCVJKNAJP-UHFFFAOYSA-N
XLogP7.03
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.54
LogP ≤ 57.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid with MolForge

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-4-{[(2-phenylethyl)amino]methyl}benzamide
CID 25158538
2'-{[(2-Hydroxy-5-methylphenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 974840
PRMTs inhibitor A36
CID 3683950
N-(2-hydroxy-5-phenylphenyl)-4-[[methyl(2-phenylethyl)amino]methyl]benzamide
CID 25155161
4-(anilinomethyl)-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 25158801
4-[[benzyl(methyl)amino]methyl]-N-(2-hydroxy-5-phenylphenyl)benzamide
CID 25159323
N-(2-hydroxy-5-phenylphenyl)-4-[(3-phenylpropylamino)methyl]benzamide
CID 25159324
2-fluoro-N-[4-[[3-[(2-fluorobenzoyl)amino]-4-hydroxy-phenyl]methyl]-2-hydroxy-phenyl]benzamide
CID 2192220
2,2-Bis(3-(3-aminobenzoylamino)-4-hydroxyphenyl)hexafluoropropane
CID 13008422
2-[3-[[4-[3-[4-[[5-(Carboxymethyl)-2-hydroxyphenyl]carbamoyl]phenyl]-2-hydroxypropyl]benzoyl]amino]-4-hydroxyphenyl]acetic acid
CID 145989439
4,6-di-t-butyl-2-(N-benzoylamino)phenol
CID 10268212
2,2'-[(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)bis(6-hydroxybenzene-3,1-diyl)]bis(1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid)
CID 4319306

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid (CID 20823511) is 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid is Cc1cc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)c4ccc(C(=O)O)c(C)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)ccc1O.
What is the InChIKey of 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is PKDCMKCVJKNAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6N2O7/c1-15-11-17(3-7-21(15)29(46)47)27(44)39-22-13-19(5-9-25(22)42)30(31(33,34)35,32(36,37)38)20-6-10-26(43)23(14-20)40-28(45)18-4-8-24(41)16(2)12-18/h3-14,41-43H,1-2H3,(H,39,44)(H,40,45)(H,46,47).
What are the key properties of 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid?
4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 662.54 g/mol, XLogP of 7.03, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 20823511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).