N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide

C31H30N2O6 — CID 3990191

IUPACN-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1cc(CNC(=O)C(=Cc2ccc(-c3ccc(C)cc3)o2)NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H30N2O6/c1-20-10-12-22(13-11-20)26-15-14-24(39-26)18-25(33-30(34)23-8-6-5-7-9-23)31(35)32-19-21-16-27(36-2)29(38-4)28(17-21)37-3/h5-18H,19H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyXWPKABKYDLLGKV-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.37
Rot. Bonds10

About N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide

N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide (PubChem CID 3990191) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
PubChem CID3990191
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC NameN-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1cc(CNC(=O)C(=Cc2ccc(-c3ccc(C)cc3)o2)NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H30N2O6/c1-20-10-12-22(13-11-20)26-15-14-24(39-26)18-25(33-30(34)23-8-6-5-7-9-23)31(35)32-19-21-16-27(36-2)29(38-4)28(17-21)37-3/h5-18H,19H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyXWPKABKYDLLGKV-UHFFFAOYSA-N
XLogP5.37
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.37
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)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide
CID 87047463
N-[(Z)-3-[(4-methylphenyl)methylamino]-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 2131805
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[1-(5-methylfuran-2-yl)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-en-2-yl]benzamide
CID 2928877
N-[(Z)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 124657322
N-[(E)-3-[(2-aminophenyl)methylamino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
CID 19057688
N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 87047412
N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131892
N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 34318326
N-[(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6034178
N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide (CID 3990191) is N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide is COc1cc(CNC(=O)C(=Cc2ccc(-c3ccc(C)cc3)o2)NC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The InChIKey is XWPKABKYDLLGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-10-12-22(13-11-20)26-15-14-24(39-26)18-25(33-30(34)23-8-6-5-7-9-23)31(35)32-19-21-16-27(36-2)29(38-4)28(17-21)37-3/h5-18H,19H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide has a molecular weight of 526.59 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3990191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).