N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C33H26ClFN2O5 — CID 22786869

IUPACN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C33H26ClFN2O5/c1-41-25-16-18-31(42-2)23(19-25)13-17-30(38)21-11-14-24(15-12-21)36-33(40)29(20-26-27(34)9-6-10-28(26)35)37-32(39)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,36,40)(H,37,39)/b17-13+,29-20-
InChIKeySXPWZMDLQBIMCH-BIWAVLFMSA-N
MW585.03 g/mol
LogP6.80
Rot. Bonds10

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22786869) has the molecular formula C33H26ClFN2O5 and a molecular weight of 585.03 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22786869
Molecular FormulaC33H26ClFN2O5
Molecular Weight585.03 g/mol
Exact Mass584.15
IUPAC NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C33H26ClFN2O5/c1-41-25-16-18-31(42-2)23(19-25)13-17-30(38)21-11-14-24(15-12-21)36-33(40)29(20-26-27(34)9-6-10-28(26)35)37-32(39)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,36,40)(H,37,39)/b17-13+,29-20-
InChIKeySXPWZMDLQBIMCH-BIWAVLFMSA-N
XLogP6.80
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787127
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-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787199
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787266
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787131
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786862
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
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787347
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)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786910
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787273
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22787794

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22786869) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3c(F)cccc3Cl)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SXPWZMDLQBIMCH-BIWAVLFMSA-N. The full InChI is InChI=1S/C33H26ClFN2O5/c1-41-25-16-18-31(42-2)23(19-25)13-17-30(38)21-11-14-24(15-12-21)36-33(40)29(20-26-27(34)9-6-10-28(26)35)37-32(39)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,36,40)(H,37,39)/b17-13+,29-20-.
What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 585.03 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).