tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate

C29H31NO4 — CID 67344207

IUPACtert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
SMILESCOc1cccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3cccc(C)c3C)c2)c1
InChIInChI=1S/C29H31NO4/c1-19-9-7-12-24(20(19)2)27(31)30-26-18-22(14-13-21-10-8-11-23(17-21)33-6)15-16-25(26)28(32)34-29(3,4)5/h7-18H,1-6H3,(H,30,31)/b14-13+
InChIKeyMJPSWJUTLWVDOY-BUHFOSPRSA-N
MW457.57 g/mol
LogP6.69
Rot. Bonds6

About tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate

tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate (PubChem CID 67344207) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
PubChem CID67344207
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Nametert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
SMILESCOc1cccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3cccc(C)c3C)c2)c1
InChIInChI=1S/C29H31NO4/c1-19-9-7-12-24(20(19)2)27(31)30-26-18-22(14-13-21-10-8-11-23(17-21)33-6)15-16-25(26)28(32)34-29(3,4)5/h7-18H,1-6H3,(H,30,31)/b14-13+
InChIKeyMJPSWJUTLWVDOY-BUHFOSPRSA-N
XLogP6.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-fluorobenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 67342390
N-[2-[[(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 1034803
methyl 4-methoxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 139796545
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144
N-(5-acetamido-2-methoxyphenyl)-2,3-dimethylbenzamide
CID 8873770
dimethyl 2-[[(E)-2-(3-methoxyphenyl)ethenyl]carbamoylamino]benzene-1,4-dicarboxylate
CID 108905856
N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-dimethylbenzamide
CID 2107284
tert-butyl 2-benzamido-4-[2-(2-oxo-1,3-dihydroindol-6-yl)ethenyl]benzoate
CID 67343578
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 51154926
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
2-[(2,3-dimethylbenzoyl)amino]-5-hydroxybenzoic acid
CID 61405897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
The IUPAC name of tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate (CID 67344207) is tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
The canonical SMILES for tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate is COc1cccc(/C=C/c2ccc(C(=O)OC(C)(C)C)c(NC(=O)c3cccc(C)c3C)c2)c1.
What is the InChIKey of tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
The InChIKey is MJPSWJUTLWVDOY-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H31NO4/c1-19-9-7-12-24(20(19)2)27(31)30-26-18-22(14-13-21-10-8-11-23(17-21)33-6)15-16-25(26)28(32)34-29(3,4)5/h7-18H,1-6H3,(H,30,31)/b14-13+.
What are the key properties of tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate?
tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate has a molecular weight of 457.57 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,3-dimethylbenzoyl)amino]-4-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 67344207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).