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

C36H28N2O5 — CID 22787632

IUPACN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C36H28N2O5/c39-34(22-15-26-13-20-31(21-14-26)43-25-27-8-3-1-4-9-27)28-16-18-30(19-17-28)37-36(41)33(24-32-12-7-23-42-32)38-35(40)29-10-5-2-6-11-29/h1-24H,25H2,(H,37,41)(H,38,40)/b22-15+,33-24-
InChIKeyVKBLZMLSPJGXFN-ROVAJFQBSA-N
MW568.63 g/mol
LogP7.16
Rot. Bonds11

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

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22787632) has the molecular formula C36H28N2O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
PubChem CID22787632
Molecular FormulaC36H28N2O5
Molecular Weight568.63 g/mol
Exact Mass568.20
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C36H28N2O5/c39-34(22-15-26-13-20-31(21-14-26)43-25-27-8-3-1-4-9-27)28-16-18-30(19-17-28)37-36(41)33(24-32-12-7-23-42-32)38-35(40)29-10-5-2-6-11-29/h1-24H,25H2,(H,37,41)(H,38,40)/b22-15+,33-24-
InChIKeyVKBLZMLSPJGXFN-ROVAJFQBSA-N
XLogP7.16
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 57.16
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-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-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094722
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-(4-fluorophenyl)prop-2-enoyl]anilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787618
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)-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-[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-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094687
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
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-(furan-2-yl)prop-2-enoyl]anilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094522
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1)/C(=C/c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The InChIKey is VKBLZMLSPJGXFN-ROVAJFQBSA-N. The full InChI is InChI=1S/C36H28N2O5/c39-34(22-15-26-13-20-31(21-14-26)43-25-27-8-3-1-4-9-27)28-16-18-30(19-17-28)37-36(41)33(24-32-12-7-23-42-32)38-35(40)29-10-5-2-6-11-29/h1-24H,25H2,(H,37,41)(H,38,40)/b22-15+,33-24-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 568.63 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).