ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate

C25H31NO4 — CID 90868326

IUPACethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate
SMILESCCOC(=O)C(CC)/C(=N\c1cccc(O)c1CC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C25H31NO4/c1-6-20(25(28)30-7-2)24(18-12-14-19(29-5)15-13-18)26-22-9-8-10-23(27)21(22)16-11-17(3)4/h8-15,20,27H,6-7,16H2,1-5H3/b26-24-
InChIKeyTUMUGCJBBKHUPH-LCUIJRPUSA-N
MW409.53 g/mol
LogP5.62
Rot. Bonds9

About ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate

ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate (PubChem CID 90868326) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate
PubChem CID90868326
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate
SMILESCCOC(=O)C(CC)/C(=N\c1cccc(O)c1CC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C25H31NO4/c1-6-20(25(28)30-7-2)24(18-12-14-19(29-5)15-13-18)26-22-9-8-10-23(27)21(22)16-11-17(3)4/h8-15,20,27H,6-7,16H2,1-5H3/b26-24-
InChIKeyTUMUGCJBBKHUPH-LCUIJRPUSA-N
XLogP5.62
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[C-ethyl-N-(3-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499000
methyl 4-fluoro-4-hydroxy-7-methoxy-3H-quinoline-2-carboxylate
CID 68637567
3-(3-Methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoic acid
CID 170432238
2-[[2-[[3,5-Bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
CID 175569158
(2S)-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
CID 175569194
3-[2-(Benzylideneamino)-3-fluoro-4-(methoxymethoxy)phenyl]-2-methylpropanoic acid
CID 175606176
Ethyl 3-(3-methoxyphenyl)imino-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]butanoate
CID 175972254
Ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
Ethyl 3-(4-hydroxyphenyl)imino-2-(4-methoxyphenyl)propanoate
CID 91480129
3-[1-(3-Hydroxyanilino)ethylidene]-3H-chromene-2,4-dione
CID 168327368
2-[3-[(2-Amino-4-methoxyphenyl)methyl]-4-methoxyphenyl]propanoic acid
CID 22364315
Ethyl 3-[4-hydroxy-2-[(5-oxooxolan-3-ylidene)amino]phenyl]propanoate
CID 57257101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate?
The IUPAC name of ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate (CID 90868326) is ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate.
What is the SMILES notation for ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate?
The canonical SMILES for ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate is CCOC(=O)C(CC)/C(=N\c1cccc(O)c1CC=C(C)C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate?
The InChIKey is TUMUGCJBBKHUPH-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H31NO4/c1-6-20(25(28)30-7-2)24(18-12-14-19(29-5)15-13-18)26-22-9-8-10-23(27)21(22)16-11-17(3)4/h8-15,20,27H,6-7,16H2,1-5H3/b26-24-.
What are the key properties of ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate?
ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate has a molecular weight of 409.53 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-C-(4-methoxyphenyl)carbonimidoyl]butanoate is sourced from PubChem (CID 90868326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).