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

C35H32N2O6 — CID 22787496

IUPACN-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3cccc(OC)c3OC)cc2)cc1
InChIInChI=1S/C35H32N2O6/c1-4-43-29-20-13-24(14-21-29)23-30(37-34(39)27-9-6-5-7-10-27)35(40)36-28-18-15-25(16-19-28)31(38)22-17-26-11-8-12-32(41-2)33(26)42-3/h5-23H,4H2,1-3H3,(H,36,40)(H,37,39)/b22-17+,30-23-
InChIKeyCHBXFZDXFIOMAC-MXHMNEIUSA-N
MW576.65 g/mol
LogP6.41
Rot. Bonds12

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

N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787496) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787496
Molecular FormulaC35H32N2O6
Molecular Weight576.65 g/mol
Exact Mass576.23
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3cccc(OC)c3OC)cc2)cc1
InChIInChI=1S/C35H32N2O6/c1-4-43-29-20-13-24(14-21-29)23-30(37-34(39)27-9-6-5-7-10-27)35(40)36-28-18-15-25(16-19-28)31(38)22-17-26-11-8-12-32(41-2)33(26)42-3/h5-23H,4H2,1-3H3,(H,36,40)(H,37,39)/b22-17+,30-23-
InChIKeyCHBXFZDXFIOMAC-MXHMNEIUSA-N
XLogP6.41
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22787311
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22787681
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)-1-(3-chlorophenyl)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786941
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22787755
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787522
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-(4-methoxyphenyl)-3-oxo-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787372
N-[(Z)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094664
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787368

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(C(=O)/C=C/c3cccc(OC)c3OC)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CHBXFZDXFIOMAC-MXHMNEIUSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-4-43-29-20-13-24(14-21-29)23-30(37-34(39)27-9-6-5-7-10-27)35(40)36-28-18-15-25(16-19-28)31(38)22-17-26-11-8-12-32(41-2)33(26)42-3/h5-23H,4H2,1-3H3,(H,36,40)(H,37,39)/b22-17+,30-23-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 576.65 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).