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

C40H34N2O5 — CID 23094703

IUPACN-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C40H34N2O5/c1-2-46-38-16-10-9-13-32(38)21-26-37(43)31-19-22-34(23-20-31)41-40(45)36(42-39(44)33-14-7-4-8-15-33)27-29-17-24-35(25-18-29)47-28-30-11-5-3-6-12-30/h3-27H,2,28H2,1H3,(H,41,45)(H,42,44)/b26-21+,36-27-
InChIKeyLPTOLVFHIIMYCJ-OLNGRVQMSA-N
MW622.72 g/mol
LogP7.97
Rot. Bonds13

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

N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 23094703) has the molecular formula C40H34N2O5 and a molecular weight of 622.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID23094703
Molecular FormulaC40H34N2O5
Molecular Weight622.72 g/mol
Exact Mass622.25
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C40H34N2O5/c1-2-46-38-16-10-9-13-32(38)21-26-37(43)31-19-22-34(23-20-31)41-40(45)36(42-39(44)33-14-7-4-8-15-33)27-29-17-24-35(25-18-29)47-28-30-11-5-3-6-12-30/h3-27H,2,28H2,1H3,(H,41,45)(H,42,44)/b26-21+,36-27-
InChIKeyLPTOLVFHIIMYCJ-OLNGRVQMSA-N
XLogP7.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 57.97
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)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094715
N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22786855
N-[(Z)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094717
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-(4-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094722
N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 23094711
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-(4-ethoxyphenyl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094519
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094687
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)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787632
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787474

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C/C(=O)c1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is LPTOLVFHIIMYCJ-OLNGRVQMSA-N. The full InChI is InChI=1S/C40H34N2O5/c1-2-46-38-16-10-9-13-32(38)21-26-37(43)31-19-22-34(23-20-31)41-40(45)36(42-39(44)33-14-7-4-8-15-33)27-29-17-24-35(25-18-29)47-28-30-11-5-3-6-12-30/h3-27H,2,28H2,1H3,(H,41,45)(H,42,44)/b26-21+,36-27-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 622.72 g/mol, XLogP of 7.97, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).