N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H22FN3O5 — CID 22787529

IUPACN-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C31H22FN3O5/c32-26-12-6-4-11-24(26)20-27(34-30(37)23-9-2-1-3-10-23)31(38)33-25-17-14-22(15-18-25)29(36)19-16-21-8-5-7-13-28(21)35(39)40/h1-20H,(H,33,38)(H,34,37)/b19-16+,27-20-
InChIKeyMBFIDDBRYGEKNQ-VKCKUEFDSA-N
MW535.53 g/mol
LogP6.04
Rot. Bonds9

About N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787529) has the molecular formula C31H22FN3O5 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787529
Molecular FormulaC31H22FN3O5
Molecular Weight535.53 g/mol
Exact Mass535.15
IUPAC NameN-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C31H22FN3O5/c32-26-12-6-4-11-24(26)20-27(34-30(37)23-9-2-1-3-10-23)31(38)33-25-17-14-22(15-18-25)29(36)19-16-21-8-5-7-13-28(21)35(39)40/h1-20H,(H,33,38)(H,34,37)/b19-16+,27-20-
InChIKeyMBFIDDBRYGEKNQ-VKCKUEFDSA-N
XLogP6.04
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide 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

N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787025
N-[(Z)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787788
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787555
N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786988
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787535
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22786896
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22787654
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786919
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
N-[(Z)-1-naphthalen-1-yl-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787696

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787529) is N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MBFIDDBRYGEKNQ-VKCKUEFDSA-N. The full InChI is InChI=1S/C31H22FN3O5/c32-26-12-6-4-11-24(26)20-27(34-30(37)23-9-2-1-3-10-23)31(38)33-25-17-14-22(15-18-25)29(36)19-16-21-8-5-7-13-28(21)35(39)40/h1-20H,(H,33,38)(H,34,37)/b19-16+,27-20-.
What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 535.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).