N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide

C22H15ClN2O4 — CID 4652681

IUPACN-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H15ClN2O4/c23-17-9-12-20(19(14-17)22(27)16-4-2-1-3-5-16)24-21(26)13-8-15-6-10-18(11-7-15)25(28)29/h1-14H,(H,24,26)
InChIKeyPMOCPRVQOZBBHW-UHFFFAOYSA-N
MW406.83 g/mol
LogP5.13
Rot. Bonds6

About N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide

N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4652681) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4652681
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H15ClN2O4/c23-17-9-12-20(19(14-17)22(27)16-4-2-1-3-5-16)24-21(26)13-8-15-6-10-18(11-7-15)25(28)29/h1-14H,(H,24,26)
InChIKeyPMOCPRVQOZBBHW-UHFFFAOYSA-N
XLogP5.13
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.83
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 11201786
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
(E)-N-(2-benzoyl-4-chlorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 6121168
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 11227180
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide (CID 4652681) is N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is PMOCPRVQOZBBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c23-17-9-12-20(19(14-17)22(27)16-4-2-1-3-5-16)24-21(26)13-8-15-6-10-18(11-7-15)25(28)29/h1-14H,(H,24,26).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide?
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 406.83 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4652681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).