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

C37H30N2O5 — CID 22787681

IUPACN-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c1OC
InChIInChI=1S/C37H30N2O5/c1-43-34-17-9-14-27(35(34)44-2)20-23-33(40)26-18-21-30(22-19-26)38-37(42)32(39-36(41)28-11-4-3-5-12-28)24-29-15-8-13-25-10-6-7-16-31(25)29/h3-24H,1-2H3,(H,38,42)(H,39,41)/b23-20+,32-24-
InChIKeyRARNQXUSVICYKQ-JGRVRVNSSA-N
MW582.66 g/mol
LogP7.16
Rot. Bonds10

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

N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22787681) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22787681
Molecular FormulaC37H30N2O5
Molecular Weight582.66 g/mol
Exact Mass582.22
IUPAC NameN-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c1OC
InChIInChI=1S/C37H30N2O5/c1-43-34-17-9-14-27(35(34)44-2)20-23-33(40)26-18-21-30(22-19-26)38-37(42)32(39-36(41)28-11-4-3-5-12-28)24-29-15-8-13-25-10-6-7-16-31(25)29/h3-24H,1-2H3,(H,38,42)(H,39,41)/b23-20+,32-24-
InChIKeyRARNQXUSVICYKQ-JGRVRVNSSA-N
XLogP7.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
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-[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-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787496
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-[(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-methoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094664
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528832
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-(4-bromophenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22787708
N-[(Z)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094668
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)-1-(2-methoxyphenyl)-3-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787392

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 22787681) is N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C/C(=O)c2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c1OC.
What is the InChIKey of N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RARNQXUSVICYKQ-JGRVRVNSSA-N. The full InChI is InChI=1S/C37H30N2O5/c1-43-34-17-9-14-27(35(34)44-2)20-23-33(40)26-18-21-30(22-19-26)38-37(42)32(39-36(41)28-11-4-3-5-12-28)24-29-15-8-13-25-10-6-7-16-31(25)29/h3-24H,1-2H3,(H,38,42)(H,39,41)/b23-20+,32-24-.
What are the key properties of N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 582.66 g/mol, XLogP of 7.16, 10 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-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).