(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

C30H21Cl2N3O7 — CID 126383497

IUPAC(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H21Cl2N3O7/c31-20-10-6-18(7-11-20)29(39)41-25(26(28(37)38)42-30(40)19-8-12-21(32)13-9-19)27(36)33-22-14-16-24(17-15-22)35-34-23-4-2-1-3-5-23/h1-17,25-26H,(H,33,36)(H,37,38)/b35-34+/t25-,26-/m1/s1
InChIKeySFYIIFRJFJLNQR-JKRRYTENSA-N
MW606.42 g/mol
LogP6.88
Rot. Bonds10

About (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid

(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (PubChem CID 126383497) has the molecular formula C30H21Cl2N3O7 and a molecular weight of 606.42 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
PubChem CID126383497
Molecular FormulaC30H21Cl2N3O7
Molecular Weight606.42 g/mol
Exact Mass605.08
IUPAC Name(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C30H21Cl2N3O7/c31-20-10-6-18(7-11-20)29(39)41-25(26(28(37)38)42-30(40)19-8-12-21(32)13-9-19)27(36)33-22-14-16-24(17-15-22)35-34-23-4-2-1-3-5-23/h1-17,25-26H,(H,33,36)(H,37,38)/b35-34+/t25-,26-/m1/s1
InChIKeySFYIIFRJFJLNQR-JKRRYTENSA-N
XLogP6.88
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.42
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic 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

(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2R,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381277
(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126381276
(2S,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126387745
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2S,3S)-4-(4-chloroanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301506
(2S,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(2-ethylanilino)-4-oxobutanoic acid
CID 126392547
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 126382505

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The IUPAC name of (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid (CID 126383497) is (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
The InChIKey is SFYIIFRJFJLNQR-JKRRYTENSA-N. The full InChI is InChI=1S/C30H21Cl2N3O7/c31-20-10-6-18(7-11-20)29(39)41-25(26(28(37)38)42-30(40)19-8-12-21(32)13-9-19)27(36)33-22-14-16-24(17-15-22)35-34-23-4-2-1-3-5-23/h1-17,25-26H,(H,33,36)(H,37,38)/b35-34+/t25-,26-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid?
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid has a molecular weight of 606.42 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid is sourced from PubChem (CID 126383497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).