ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate

C23H27NO4 — CID 91333130

IUPACethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C/C(=N\c1cccc(O)c1CC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO4/c1-5-28-23(26)15-21(17-10-12-18(27-4)13-11-17)24-20-7-6-8-22(25)19(20)14-9-16(2)3/h6-13,25H,5,14-15H2,1-4H3/b24-21+
InChIKeyWMPUWGBODNGAPT-DARPEHSRSA-N
MW381.47 g/mol
LogP4.98
Rot. Bonds8

About ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate

ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate (PubChem CID 91333130) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate
PubChem CID91333130
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nameethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C/C(=N\c1cccc(O)c1CC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO4/c1-5-28-23(26)15-21(17-10-12-18(27-4)13-11-17)24-20-7-6-8-22(25)19(20)14-9-16(2)3/h6-13,25H,5,14-15H2,1-4H3/b24-21+
InChIKeyWMPUWGBODNGAPT-DARPEHSRSA-N
XLogP4.98
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.98
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
Ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
Ethyl 2-(2-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 101187367
Methoxy(ethoxy)phenylmethylene(4-carboxyphenyl)amine
CID 129748589
Propan-2-yl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079712
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
2-[4-Hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]phenyl]acetic acid
CID 53648830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate (CID 91333130) is ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate is CCOC(=O)C/C(=N\c1cccc(O)c1CC=C(C)C)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate?
The InChIKey is WMPUWGBODNGAPT-DARPEHSRSA-N. The full InChI is InChI=1S/C23H27NO4/c1-5-28-23(26)15-21(17-10-12-18(27-4)13-11-17)24-20-7-6-8-22(25)19(20)14-9-16(2)3/h6-13,25H,5,14-15H2,1-4H3/b24-21+.
What are the key properties of ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate?
ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate has a molecular weight of 381.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]imino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 91333130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).