1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate

C24H31NO5 — CID 101473255

IUPAC1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate
SMILESCCOC(=O)C(c1ccccc1)(N(CC)c1ccc(OC)cc1)C(C)(C)C(=O)OC
InChIInChI=1S/C24H31NO5/c1-7-25(19-14-16-20(28-5)17-15-19)24(22(27)30-8-2,18-12-10-9-11-13-18)23(3,4)21(26)29-6/h9-17H,7-8H2,1-6H3
InChIKeyAXIIWSNAUPWGNR-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.18
Rot. Bonds9

About 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate

1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate (PubChem CID 101473255) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate
PubChem CID101473255
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate
SMILESCCOC(=O)C(c1ccccc1)(N(CC)c1ccc(OC)cc1)C(C)(C)C(=O)OC
InChIInChI=1S/C24H31NO5/c1-7-25(19-14-16-20(28-5)17-15-19)24(22(27)30-8-2,18-12-10-9-11-13-18)23(3,4)21(26)29-6/h9-17H,7-8H2,1-6H3
InChIKeyAXIIWSNAUPWGNR-UHFFFAOYSA-N
XLogP4.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methoxyanilino)-3-oxo-2,2-diphenylpropanoate
CID 71516178
methyl (E,2S)-2-(N-ethyl-4-methoxyanilino)-2-(4-fluorophenyl)-5-phenylpent-4-enoate
CID 134949704
ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
CID 14593774
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-(2,2-dimethylpropanoyloxy)propanedioate
CID 66672416
diethyl 2-(4-methoxyphenyl)-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
CID 142711783
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-methoxyphenyl)propanoate
CID 132569331
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate (CID 101473255) is 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate is CCOC(=O)C(c1ccccc1)(N(CC)c1ccc(OC)cc1)C(C)(C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate?
The InChIKey is AXIIWSNAUPWGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-7-25(19-14-16-20(28-5)17-15-19)24(22(27)30-8-2,18-12-10-9-11-13-18)23(3,4)21(26)29-6/h9-17H,7-8H2,1-6H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate?
1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate has a molecular weight of 413.51 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-(N-ethyl-4-methoxyanilino)-3,3-dimethyl-2-phenylbutanedioate is sourced from PubChem (CID 101473255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).