phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate

C37H28Cl2N2O6 — CID 57206014

IUPACphenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
SMILESO=C(CC(CC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(Cl)c1)c1ccccc1)Nc1ccc(C(=O)Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C37H28Cl2N2O6/c38-32-22-26(16-18-30(32)36(44)46-28-12-6-2-7-13-28)40-34(42)20-25(24-10-4-1-5-11-24)21-35(43)41-27-17-19-31(33(39)23-27)37(45)47-29-14-8-3-9-15-29/h1-19,22-23,25H,20-21H2,(H,40,42)(H,41,43)
InChIKeyBQBZKVYJOCLHPN-UHFFFAOYSA-N
MW667.55 g/mol
LogP8.57
Rot. Bonds11

About phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate

phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate (PubChem CID 57206014) has the molecular formula C37H28Cl2N2O6 and a molecular weight of 667.55 g/mol. Its IUPAC name is phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate.

Molecular Properties

Compound Namephenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
PubChem CID57206014
Molecular FormulaC37H28Cl2N2O6
Molecular Weight667.55 g/mol
Exact Mass666.13
IUPAC Namephenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate
SMILESO=C(CC(CC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(Cl)c1)c1ccccc1)Nc1ccc(C(=O)Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C37H28Cl2N2O6/c38-32-22-26(16-18-30(32)36(44)46-28-12-6-2-7-13-28)40-34(42)20-25(24-10-4-1-5-11-24)21-35(43)41-27-17-19-31(33(39)23-27)37(45)47-29-14-8-3-9-15-29/h1-19,22-23,25H,20-21H2,(H,40,42)(H,41,43)
InChIKeyBQBZKVYJOCLHPN-UHFFFAOYSA-N
XLogP8.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.55
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[3-chloro-4-(2-nitroacetyl)phenyl]-3-phenylpentanediamide
CID 18541422
5-(3-chloro-4-methylanilino)-5-oxo-3-phenylpentanoic acid
CID 2826171
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
phenyl 4-[[2-(2-chlorophenoxy)acetyl]amino]-2-hydroxybenzoate
CID 19165351
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
5-(4-methoxyanilino)-5-oxo-3-phenylpentanoic acid
CID 2812800
3-amino-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 43105358
4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
N-(3-amino-4-chlorophenyl)-3,3-diphenylpropanamide
CID 28866941
4-[(3-amino-3-phenylpropanoyl)amino]-2-chloro-N-(2-methoxyethyl)benzamide;hydrochloride
CID 119950265
N-(3-chloro-4-methylphenyl)-N'-[3-(dimethylamino)propyl]-3-phenylpentanediamide
CID 142061710

Frequently Asked Questions

What is the IUPAC name of phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate?
The IUPAC name of phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate (CID 57206014) is phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate.
What is the SMILES notation for phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate?
The canonical SMILES for phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate is O=C(CC(CC(=O)Nc1ccc(C(=O)Oc2ccccc2)c(Cl)c1)c1ccccc1)Nc1ccc(C(=O)Oc2ccccc2)c(Cl)c1.
What is the InChIKey of phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate?
The InChIKey is BQBZKVYJOCLHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl2N2O6/c38-32-22-26(16-18-30(32)36(44)46-28-12-6-2-7-13-28)40-34(42)20-25(24-10-4-1-5-11-24)21-35(43)41-27-17-19-31(33(39)23-27)37(45)47-29-14-8-3-9-15-29/h1-19,22-23,25H,20-21H2,(H,40,42)(H,41,43).
What are the key properties of phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate?
phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate has a molecular weight of 667.55 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-chloro-4-[[5-(3-chloro-4-phenoxycarbonylanilino)-5-oxo-3-phenylpentanoyl]amino]benzoate is sourced from PubChem (CID 57206014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).