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

C33H27N3O6 — CID 22787474

IUPACN-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H27N3O6/c1-2-42-31-11-7-6-10-26(31)22-29(35-32(38)25-8-4-3-5-9-25)33(39)34-27-17-15-24(16-18-27)30(37)21-14-23-12-19-28(20-13-23)36(40)41/h3-22H,2H2,1H3,(H,34,39)(H,35,38)/b21-14+,29-22-
InChIKeyQUKQPLUPNPEMOU-ITBLNYAJSA-N
MW561.59 g/mol
LogP6.30
Rot. Bonds11

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

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787474) has the molecular formula C33H27N3O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787474
Molecular FormulaC33H27N3O6
Molecular Weight561.59 g/mol
Exact Mass561.19
IUPAC NameN-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H27N3O6/c1-2-42-31-11-7-6-10-26(31)22-29(35-32(38)25-8-4-3-5-9-25)33(39)34-27-17-15-24(16-18-27)30(37)21-14-23-12-19-28(20-13-23)36(40)41/h3-22H,2H2,1H3,(H,34,39)(H,35,38)/b21-14+,29-22-
InChIKeyQUKQPLUPNPEMOU-ITBLNYAJSA-N
XLogP6.30
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786919
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
N-[(Z)-3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787745
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-(4-ethoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094519
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787172
N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094703
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787734
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787496
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787716
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094515

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22787474) is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QUKQPLUPNPEMOU-ITBLNYAJSA-N. The full InChI is InChI=1S/C33H27N3O6/c1-2-42-31-11-7-6-10-26(31)22-29(35-32(38)25-8-4-3-5-9-25)33(39)34-27-17-15-24(16-18-27)30(37)21-14-23-12-19-28(20-13-23)36(40)41/h3-22H,2H2,1H3,(H,34,39)(H,35,38)/b21-14+,29-22-.
What are the key properties of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 561.59 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).