4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid

C42H33N2O9P — CID 20750520

IUPAC4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
SMILESCNC(=O)c1cc(C(=O)Nc2cccc(Oc3cc(Oc4cccc(C)c4)ccc3P(=O)(c3ccccc3)c3ccccc3)c2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C42H33N2O9P/c1-26-11-9-13-28(21-26)52-30-19-20-38(54(51,31-15-5-3-6-16-31)32-17-7-4-8-18-32)37(23-30)53-29-14-10-12-27(22-29)44-40(46)34-24-33(39(45)43-2)35(41(47)48)25-36(34)42(49)50/h3-25H,1-2H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50)
InChIKeyQPKQBHKEWYQLIJ-UHFFFAOYSA-N
MW740.70 g/mol
LogP7.23
Rot. Bonds12

About 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid

4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid (PubChem CID 20750520) has the molecular formula C42H33N2O9P and a molecular weight of 740.70 g/mol. Its IUPAC name is 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
PubChem CID20750520
Molecular FormulaC42H33N2O9P
Molecular Weight740.70 g/mol
Exact Mass740.19
IUPAC Name4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
SMILESCNC(=O)c1cc(C(=O)Nc2cccc(Oc3cc(Oc4cccc(C)c4)ccc3P(=O)(c3ccccc3)c3ccccc3)c2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C42H33N2O9P/c1-26-11-9-13-28(21-26)52-30-19-20-38(54(51,31-15-5-3-6-16-31)32-17-7-4-8-18-32)37(23-30)53-29-14-10-12-27(22-29)44-40(46)34-24-33(39(45)43-2)35(41(47)48)25-36(34)42(49)50/h3-25H,1-2H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50)
InChIKeyQPKQBHKEWYQLIJ-UHFFFAOYSA-N
XLogP7.23
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.70
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
CID 20750530
1-diphenylphosphoryl-2,4-bis(4-methylphenoxy)benzene
CID 20750497
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
4-[3-[(2-fluorobenzoyl)amino]phenoxy]phthalic acid
CID 17296747
4-methyl-N-(3-phenoxyphenyl)benzamide
CID 59304535
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-3-diphenylphosphorylphenoxy]-2-benzofuran-1,3-dione;5-[3-diphenylphosphoryl-4-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione;methane;hydroxide
CID 159412134
(3-methyl-2-oxobut-3-enyl) 4-[3-[[3-[[4-[(3-methylbenzoyl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-(3-methyl-2-oxobut-3-enoxy)carbonylphenoxy]-2-(methylcarbamoyl)benzoate
CID 171736591
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
2-(methoxymethyl)-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 52577778
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
N-(3-acetamidophenyl)-2-phenoxybenzamide
CID 3402859
4-fluoro-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 2114068

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid (CID 20750520) is 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid is CNC(=O)c1cc(C(=O)Nc2cccc(Oc3cc(Oc4cccc(C)c4)ccc3P(=O)(c3ccccc3)c3ccccc3)c2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is QPKQBHKEWYQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N2O9P/c1-26-11-9-13-28(21-26)52-30-19-20-38(54(51,31-15-5-3-6-16-31)32-17-7-4-8-18-32)37(23-30)53-29-14-10-12-27(22-29)44-40(46)34-24-33(39(45)43-2)35(41(47)48)25-36(34)42(49)50/h3-25H,1-2H3,(H,43,45)(H,44,46)(H,47,48)(H,49,50).
What are the key properties of 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid?
4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 740.70 g/mol, XLogP of 7.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20750520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).