ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate

C18H18FNO3 — CID 91073552

IUPACethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H18FNO3/c1-3-23-18(21)17(13-4-10-16(22-2)11-5-13)12-20-15-8-6-14(19)7-9-15/h4-12,17H,3H2,1-2H3/b20-12+
InChIKeyLDQYAJZKSNHFQP-UDWIEESQSA-N
MW315.34 g/mol
LogP3.88
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate

ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate (PubChem CID 91073552) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate
PubChem CID91073552
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Nameethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H18FNO3/c1-3-23-18(21)17(13-4-10-16(22-2)11-5-13)12-20-15-8-6-14(19)7-9-15/h4-12,17H,3H2,1-2H3/b20-12+
InChIKeyLDQYAJZKSNHFQP-UDWIEESQSA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 2-((3-(4-methoxyphenyl)-2-methylpropylidene)amino)-, methyl ester
CID 3034267
(S)-(+)-2-Methylbutyl P-[(P-methoxybenzylidene)amino]cinnamate
CID 5702746
[S-(E,E)]-2-Methylbutyl-4-[(4-methoxybenzylidene)amino]cinnamate
CID 32222
(4-{[(E)-(4-methoxyphenyl)methylidene]amino}phenyl)acetic acid
CID 4155321
(+)-2-Methylbutyl p-((p-methoxybenzylidene)amino)cinnamate
CID 5379338
[4-[(4-Methoxyphenyl)methylideneamino]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 57396459
Methyl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079465
(2S)-2-Methylbutyl 3-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)prop-2-enoate
CID 2735084
2-Propenoic acid, 3-[4-[[(4-methoxyphenyl)methylene]amino]phenyl]-2-methyl-, propyl ester
CID 86788
Methyl 2-(3-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11977325
Methyl 2-(2-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 60166816
Ethyl 3-(2-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate
CID 90704996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate (CID 91073552) is ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
The InChIKey is LDQYAJZKSNHFQP-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-3-23-18(21)17(13-4-10-16(22-2)11-5-13)12-20-15-8-6-14(19)7-9-15/h4-12,17H,3H2,1-2H3/b20-12+.
What are the key properties of ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate?
ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate has a molecular weight of 315.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)imino-2-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 91073552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).