1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone

C31H23N3O3 — CID 94845758

IUPAC1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H23N3O3/c1-22(35)23-12-14-27(15-13-23)32-21-26-20-30(24-8-4-2-5-9-24)33(31(26)25-10-6-3-7-11-25)28-16-18-29(19-17-28)34(36)37/h2-21H,1H3/b32-21+
InChIKeyCAYKYWIVWONWAA-RUMWWMSVSA-N
MW485.54 g/mol
LogP7.67
Rot. Bonds7

About 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone

1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone (PubChem CID 94845758) has the molecular formula C31H23N3O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
PubChem CID94845758
Molecular FormulaC31H23N3O3
Molecular Weight485.54 g/mol
Exact Mass485.17
IUPAC Name1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
SMILESCC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C31H23N3O3/c1-22(35)23-12-14-27(15-13-23)32-21-26-20-30(24-8-4-2-5-9-24)33(31(26)25-10-6-3-7-11-25)28-16-18-29(19-17-28)34(36)37/h2-21H,1H3/b32-21+
InChIKeyCAYKYWIVWONWAA-RUMWWMSVSA-N
XLogP7.67
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845742
1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 124543894
1-[4-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845697
N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845739
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 98114973
1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3701081
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211165
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
CID 98112576
2-(3-nitrobenzoyl)-3-(1,2,5-triphenylpyrrol-3-yl)prop-2-enenitrile
CID 3991324
(Z)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enoic acid
CID 126199486

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone (CID 94845758) is 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone is CC(=O)c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone?
The InChIKey is CAYKYWIVWONWAA-RUMWWMSVSA-N. The full InChI is InChI=1S/C31H23N3O3/c1-22(35)23-12-14-27(15-13-23)32-21-26-20-30(24-8-4-2-5-9-24)33(31(26)25-10-6-3-7-11-25)28-16-18-29(19-17-28)34(36)37/h2-21H,1H3/b32-21+.
What are the key properties of 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone?
1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone has a molecular weight of 485.54 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone is sourced from PubChem (CID 94845758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).