methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate

C14H18FNO3 — CID 103237879

IUPACmethyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
SMILESCC/C(=C/CNc1ccc(OC)c(F)c1)C(=O)OC
InChIInChI=1S/C14H18FNO3/c1-4-10(14(17)19-3)7-8-16-11-5-6-13(18-2)12(15)9-11/h5-7,9,16H,4,8H2,1-3H3/b10-7-
InChIKeyOCEQJDLMWOPPKK-YFHOEESVSA-N
MW267.30 g/mol
LogP2.76
Rot. Bonds6

About methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate

methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate (PubChem CID 103237879) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
PubChem CID103237879
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
SMILESCC/C(=C/CNc1ccc(OC)c(F)c1)C(=O)OC
InChIInChI=1S/C14H18FNO3/c1-4-10(14(17)19-3)7-8-16-11-5-6-13(18-2)12(15)9-11/h5-7,9,16H,4,8H2,1-3H3/b10-7-
InChIKeyOCEQJDLMWOPPKK-YFHOEESVSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
CID 103246433
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
N-ethyl-2-(3-fluoro-4-methoxyanilino)-N-methylacetamide
CID 43380729

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate (CID 103237879) is methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate is CC/C(=C/CNc1ccc(OC)c(F)c1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate?
The InChIKey is OCEQJDLMWOPPKK-YFHOEESVSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-4-10(14(17)19-3)7-8-16-11-5-6-13(18-2)12(15)9-11/h5-7,9,16H,4,8H2,1-3H3/b10-7-.
What are the key properties of methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate?
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate has a molecular weight of 267.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate is sourced from PubChem (CID 103237879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).