ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate

C27H29NO3 — CID 102204103

IUPACethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(C=C(c1ccccc1)c1ccccc1)N(CC)c1ccc(OC)cc1
InChIInChI=1S/C27H29NO3/c1-4-28(23-16-18-24(30-3)19-17-23)26(27(29)31-5-2)20-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-20,26H,4-5H2,1-3H3
InChIKeyHFOYOKKUNFAARE-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.59
Rot. Bonds9

About ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate

ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate (PubChem CID 102204103) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate
PubChem CID102204103
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Nameethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate
SMILESCCOC(=O)C(C=C(c1ccccc1)c1ccccc1)N(CC)c1ccc(OC)cc1
InChIInChI=1S/C27H29NO3/c1-4-28(23-16-18-24(30-3)19-17-23)26(27(29)31-5-2)20-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-20,26H,4-5H2,1-3H3
InChIKeyHFOYOKKUNFAARE-UHFFFAOYSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
(Z)-4-(N-ethyl-4-methoxyanilino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 129293885
anisole;ethyl 2-methylpropanoate
CID 177064087
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
CID 11686458
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
(2R)-2-(4-methoxy-N-propylanilino)propanoic acid
CID 125045208
ethyl 5,5-bis(4-methoxyphenyl)-3-oxopent-4-enoate
CID 13200807
ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
CID 154707933
ethyl 2-[N-(2-ethylsulfanylethyl)-4-methoxyanilino]propanoate
CID 18924472
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate?
The IUPAC name of ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate (CID 102204103) is ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate.
What is the SMILES notation for ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate?
The canonical SMILES for ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate is CCOC(=O)C(C=C(c1ccccc1)c1ccccc1)N(CC)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate?
The InChIKey is HFOYOKKUNFAARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-4-28(23-16-18-24(30-3)19-17-23)26(27(29)31-5-2)20-25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-20,26H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate?
ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate has a molecular weight of 415.53 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-ethyl-4-methoxyanilino)-4,4-diphenylbut-3-enoate is sourced from PubChem (CID 102204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).