N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C35H32N2O6 — CID 23094641

IUPACN-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C)cc1
InChIInChI=1S/C35H32N2O6/c1-23-10-8-9-11-24(23)16-19-30(38)25-14-17-28(18-15-25)36-35(40)29(37-34(39)26-12-6-5-7-13-26)20-27-21-32(42-3)33(43-4)22-31(27)41-2/h5-22H,1-4H3,(H,36,40)(H,37,39)/b19-16+,29-20-
InChIKeyKLOOANZXZQPGPX-JPWXFNMYSA-N
MW576.65 g/mol
LogP6.33
Rot. Bonds11

About N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 23094641) 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-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID23094641
Molecular FormulaC35H32N2O6
Molecular Weight576.65 g/mol
Exact Mass576.23
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C)cc1
InChIInChI=1S/C35H32N2O6/c1-23-10-8-9-11-24(23)16-19-30(38)25-14-17-28(18-15-25)36-35(40)29(37-34(39)26-12-6-5-7-13-26)20-27-21-32(42-3)33(43-4)22-31(27)41-2/h5-22H,1-4H3,(H,36,40)(H,37,39)/b19-16+,29-20-
InChIKeyKLOOANZXZQPGPX-JPWXFNMYSA-N
XLogP6.33
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.33
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)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094614
N-[(Z)-3-oxo-3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]anilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094640
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787368
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094515
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786910
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787146
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787191
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094587
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)-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-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094507
N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787197

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 23094641) is N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C)cc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is KLOOANZXZQPGPX-JPWXFNMYSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-23-10-8-9-11-24(23)16-19-30(38)25-14-17-28(18-15-25)36-35(40)29(37-34(39)26-12-6-5-7-13-26)20-27-21-32(42-3)33(43-4)22-31(27)41-2/h5-22H,1-4H3,(H,36,40)(H,37,39)/b19-16+,29-20-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 576.65 g/mol, XLogP of 6.33, 11 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-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).