[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C27H27NO6 — CID 46794103

IUPAC[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OC(C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H27NO6/c1-18-10-13-21(14-11-18)28-27(30)26(19-8-6-5-7-9-19)34-25(29)15-12-20-16-23(32-3)24(33-4)17-22(20)31-2/h5-17,26H,1-4H3,(H,28,30)/b15-12+
InChIKeyBNXNINFNNSHWLI-NTCAYCPXSA-N
MW461.51 g/mol
LogP4.96
Rot. Bonds9

About [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 46794103) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID46794103
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OC(C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C27H27NO6/c1-18-10-13-21(14-11-18)28-27(30)26(19-8-6-5-7-9-19)34-25(29)15-12-20-16-23(32-3)24(33-4)17-22(20)31-2/h5-17,26H,1-4H3,(H,28,30)/b15-12+
InChIKeyBNXNINFNNSHWLI-NTCAYCPXSA-N
XLogP4.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641093
(E)-N-phenyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8713738
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 2507805
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912968
(E)-N-[4-(phenylcarbamoylamino)phenyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 30779967
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 16527122
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779757
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6242494
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2346573
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 16525871

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 46794103) is [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OC(C(=O)Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is BNXNINFNNSHWLI-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H27NO6/c1-18-10-13-21(14-11-18)28-27(30)26(19-8-6-5-7-9-19)34-25(29)15-12-20-16-23(32-3)24(33-4)17-22(20)31-2/h5-17,26H,1-4H3,(H,28,30)/b15-12+.
What are the key properties of [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 461.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46794103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).