ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate

C29H28N2O6 — CID 3803032

IUPACethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(c3ccc(C)cc3)CC(=O)N2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C29H28N2O6/c1-4-36-26(33)20-8-14-23(15-9-20)30-28(35)29(22-12-6-19(3)7-13-22)18-25(32)31(29)24-16-10-21(11-17-24)27(34)37-5-2/h6-17H,4-5,18H2,1-3H3,(H,30,35)
InChIKeyGXKMSILMUKZHIZ-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.62
Rot. Bonds8

About ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate

ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate (PubChem CID 3803032) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate
PubChem CID3803032
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Nameethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(c3ccc(C)cc3)CC(=O)N2c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C29H28N2O6/c1-4-36-26(33)20-8-14-23(15-9-20)30-28(35)29(22-12-6-19(3)7-13-22)18-25(32)31(29)24-16-10-21(11-17-24)27(34)37-5-2/h6-17H,4-5,18H2,1-3H3,(H,30,35)
InChIKeyGXKMSILMUKZHIZ-UHFFFAOYSA-N
XLogP4.62
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
2-(2-chlorophenyl)-N,1-bis(4-methylphenyl)-4-oxoazetidine-2-carboxamide
CID 3809536
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 8885490
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885474
ethyl 4-[[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108971338
ethyl 4-[[1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]amino]benzoate
CID 24825050
ethyl 4-[[4-(4-methylphenyl)-4-oxobut-1-en-2-yl]amino]benzoate
CID 2291713
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate (CID 3803032) is ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2(c3ccc(C)cc3)CC(=O)N2c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate?
The InChIKey is GXKMSILMUKZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-4-36-26(33)20-8-14-23(15-9-20)30-28(35)29(22-12-6-19(3)7-13-22)18-25(32)31(29)24-16-10-21(11-17-24)27(34)37-5-2/h6-17H,4-5,18H2,1-3H3,(H,30,35).
What are the key properties of ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate has a molecular weight of 500.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-ethoxycarbonylphenyl)-2-(4-methylphenyl)-4-oxoazetidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 3803032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).