4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid

C54H41N2O11P — CID 20750530

IUPAC4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C(=O)O)c(C(=O)Nc5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C54H41N2O11P/c1-34-11-15-36(16-12-34)64-40-7-6-8-41(31-40)65-37-17-13-35(14-18-37)56-52(58)50-33-43(24-30-48(50)54(61)62)67-39-21-27-46(28-22-39)68(63,44-9-4-3-5-10-44)45-25-19-38(20-26-45)66-42-23-29-47(53(59)60)49(32-42)51(57)55-2/h3-33H,1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62)
InChIKeyKBQDUQDPOQBBPI-UHFFFAOYSA-N
MW924.90 g/mol
LogP10.81
Rot. Bonds16

About 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid

4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid (PubChem CID 20750530) has the molecular formula C54H41N2O11P and a molecular weight of 924.90 g/mol. Its IUPAC name is 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
PubChem CID20750530
Molecular FormulaC54H41N2O11P
Molecular Weight924.90 g/mol
Exact Mass924.24
IUPAC Name4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C(=O)O)c(C(=O)Nc5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C54H41N2O11P/c1-34-11-15-36(16-12-34)64-40-7-6-8-41(31-40)65-37-17-13-35(14-18-37)56-52(58)50-33-43(24-30-48(50)54(61)62)67-39-21-27-46(28-22-39)68(63,44-9-4-3-5-10-44)45-25-19-38(20-26-45)66-42-23-29-47(53(59)60)49(32-42)51(57)55-2/h3-33H,1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62)
InChIKeyKBQDUQDPOQBBPI-UHFFFAOYSA-N
XLogP10.81
TPSA186.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.90
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-carboxy-3-[[4-(4-methylphenoxy)phenyl]carbamoyl]phenyl]sulfonyl-2-(methylcarbamoyl)benzoic acid
CID 140551195
4-[3-(methylcarbamoyl)benzoyl]-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]benzoic acid
CID 122538500
4-[[3-[2-diphenylphosphoryl-5-(3-methylphenoxy)phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 20750520
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
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
2-[[4-[4-(disilanylamino)phenoxy]phenyl]carbamoyl]-5-[[4-(4-methylphenoxy)phenyl]carbamoyl]terephthalic acid
CID 137331119
N,2-dimethyl-5-phenoxybenzamide
CID 135275179
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
N-(4-methylphenyl)-2-(3-phenoxyphenoxy)acetamide
CID 23904816
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid (CID 20750530) is 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc(C(=O)O)c(C(=O)Nc5ccc(Oc6cccc(Oc7ccc(C)cc7)c6)cc5)c4)cc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is KBQDUQDPOQBBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N2O11P/c1-34-11-15-36(16-12-34)64-40-7-6-8-41(31-40)65-37-17-13-35(14-18-37)56-52(58)50-33-43(24-30-48(50)54(61)62)67-39-21-27-46(28-22-39)68(63,44-9-4-3-5-10-44)45-25-19-38(20-26-45)66-42-23-29-47(53(59)60)49(32-42)51(57)55-2/h3-33H,1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62).
What are the key properties of 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid?
4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 924.90 g/mol, XLogP of 10.81, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-carboxy-3-[[4-[3-(4-methylphenoxy)phenoxy]phenyl]carbamoyl]phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20750530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).