2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid

C31H27N3O5 — CID 24984100

IUPAC2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H27N3O5/c35-29(32-23-13-15-24(16-14-23)34-17-19-39-20-18-34)21-9-11-22(12-10-21)33-30(36)27-7-3-1-5-25(27)26-6-2-4-8-28(26)31(37)38/h1-16H,17-20H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyOYQDUMVGCXREIP-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.39
Rot. Bonds7

About 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid

2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 24984100) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID24984100
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C31H27N3O5/c35-29(32-23-13-15-24(16-14-23)34-17-19-39-20-18-34)21-9-11-22(12-10-21)33-30(36)27-7-3-1-5-25(27)26-6-2-4-8-28(26)31(37)38/h1-16H,17-20H2,(H,32,35)(H,33,36)(H,37,38)
InChIKeyOYQDUMVGCXREIP-UHFFFAOYSA-N
XLogP5.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
4-morpholin-4-yl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 21173992
N-(4-morpholin-4-ylphenyl)-2-phenoxybenzamide
CID 8961117
N,N-dimethyl-4-[(4-morpholin-4-ylbenzoyl)amino]benzamide
CID 70703870
N-(4-morpholin-4-ylphenyl)-4-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 50776985
N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]-4-piperazin-1-ylbenzamide
CID 67112495
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
2-(4-morpholin-4-ylbenzoyl)benzoic acid
CID 20536938
3-methoxy-1-methyl-N-[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrazole-4-carboxamide
CID 121079992

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid (CID 24984100) is 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid is O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is OYQDUMVGCXREIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O5/c35-29(32-23-13-15-24(16-14-23)34-17-19-39-20-18-34)21-9-11-22(12-10-21)33-30(36)27-7-3-1-5-25(27)26-6-2-4-8-28(26)31(37)38/h1-16H,17-20H2,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 521.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 24984100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).