methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate

C25H22N2O6 — CID 1490610

IUPACmethyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate
SMILESCOC(=O)c1ccc(NC=Cc2oc(=O)c(NC(=O)c3ccc(C)cc3)cc2C(C)=O)cc1
InChIInChI=1S/C25H22N2O6/c1-15-4-6-17(7-5-15)23(29)27-21-14-20(16(2)28)22(33-25(21)31)12-13-26-19-10-8-18(9-11-19)24(30)32-3/h4-14,26H,1-3H3,(H,27,29)
InChIKeyRCVQSFGEAIEXDI-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.27
Rot. Bonds7

About methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate

methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate (PubChem CID 1490610) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate
PubChem CID1490610
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Namemethyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate
SMILESCOC(=O)c1ccc(NC=Cc2oc(=O)c(NC(=O)c3ccc(C)cc3)cc2C(C)=O)cc1
InChIInChI=1S/C25H22N2O6/c1-15-4-6-17(7-5-15)23(29)27-21-14-20(16(2)28)22(33-25(21)31)12-13-26-19-10-8-18(9-11-19)24(30)32-3/h4-14,26H,1-3H3,(H,27,29)
InChIKeyRCVQSFGEAIEXDI-UHFFFAOYSA-N
XLogP4.27
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-acetyl-6-[(E)-2-(dimethylamino)ethenyl]-2-oxopyran-3-yl]-4-methylbenzamide
CID 1475605
methyl 2-hydroxy-5-[(4-methylbenzoyl)amino]benzoate
CID 838131
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-[(2-fluoro-4-methylphenyl)carbamoyl]benzoate
CID 26522804
N-[4-[(4-acetamidophenyl)carbamoyl]phenyl]-4-methylbenzamide
CID 2223178
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 4-[(3-bromo-5-methylbenzoyl)amino]benzoate
CID 104852016
methyl 4-[(2-methoxy-5-methylbenzoyl)amino]benzoate
CID 9043924
methyl 4-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]benzoate
CID 110699348
methyl 4-[(5-methylfuran-3-carbonyl)amino]benzoate
CID 114822079
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate?
The IUPAC name of methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate (CID 1490610) is methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate?
The canonical SMILES for methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate is COC(=O)c1ccc(NC=Cc2oc(=O)c(NC(=O)c3ccc(C)cc3)cc2C(C)=O)cc1.
What is the InChIKey of methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate?
The InChIKey is RCVQSFGEAIEXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-15-4-6-17(7-5-15)23(29)27-21-14-20(16(2)28)22(33-25(21)31)12-13-26-19-10-8-18(9-11-19)24(30)32-3/h4-14,26H,1-3H3,(H,27,29).
What are the key properties of methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate?
methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate has a molecular weight of 446.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-acetyl-5-[(4-methylbenzoyl)amino]-6-oxopyran-2-yl]ethenylamino]benzoate is sourced from PubChem (CID 1490610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).