[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid

C24H17N3O5 — CID 22224646

IUPAC[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESN#Cc1cccc(C(=O)CC(=O)Nc2cc(C(=O)c3ccccc3)ccc2NC(=O)O)c1
InChIInChI=1S/C24H17N3O5/c25-14-15-5-4-8-17(11-15)21(28)13-22(29)26-20-12-18(9-10-19(20)27-24(31)32)23(30)16-6-2-1-3-7-16/h1-12,27H,13H2,(H,26,29)(H,31,32)
InChIKeyYMBSQOBVRJEFBC-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.09
Rot. Bonds7

About [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid

[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (PubChem CID 22224646) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
PubChem CID22224646
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
SMILESN#Cc1cccc(C(=O)CC(=O)Nc2cc(C(=O)c3ccccc3)ccc2NC(=O)O)c1
InChIInChI=1S/C24H17N3O5/c25-14-15-5-4-8-17(11-15)21(28)13-22(29)26-20-12-18(9-10-19(20)27-24(31)32)23(30)16-6-2-1-3-7-16/h1-12,27H,13H2,(H,26,29)(H,31,32)
InChIKeyYMBSQOBVRJEFBC-UHFFFAOYSA-N
XLogP4.09
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(3-oxopentanoyl)benzonitrile
CID 63990730
methyl 4-(3-cyanophenyl)-2,4-dioxobutanoate
CID 63990922
N-(4-hydroxy-2-methylphenyl)-3-oxo-3-phenylpropanamide
CID 110465913

Frequently Asked Questions

What is the IUPAC name of [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid (CID 22224646) is [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is N#Cc1cccc(C(=O)CC(=O)Nc2cc(C(=O)c3ccccc3)ccc2NC(=O)O)c1.
What is the InChIKey of [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
The InChIKey is YMBSQOBVRJEFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O5/c25-14-15-5-4-8-17(11-15)21(28)13-22(29)26-20-12-18(9-10-19(20)27-24(31)32)23(30)16-6-2-1-3-7-16/h1-12,27H,13H2,(H,26,29)(H,31,32).
What are the key properties of [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid?
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid has a molecular weight of 427.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22224646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).