ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate

C17H24FNO2 — CID 118188873

IUPACethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(CCCN(C)C)c(F)cc1C
InChIInChI=1S/C17H24FNO2/c1-5-21-17(20)9-8-14-12-15(7-6-10-19(3)4)16(18)11-13(14)2/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
InChIKeyAXLPKZHQEANTGB-CMDGGOBGSA-N
MW293.38 g/mol
LogP3.20
Rot. Bonds7

About ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate

ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate (PubChem CID 118188873) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
PubChem CID118188873
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nameethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(CCCN(C)C)c(F)cc1C
InChIInChI=1S/C17H24FNO2/c1-5-21-17(20)9-8-14-12-15(7-6-10-19(3)4)16(18)11-13(14)2/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+
InChIKeyAXLPKZHQEANTGB-CMDGGOBGSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl 3-(5-bromo-3-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 169481245
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
CID 169480725
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate (CID 118188873) is ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(CCCN(C)C)c(F)cc1C.
What is the InChIKey of ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The InChIKey is AXLPKZHQEANTGB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-5-21-17(20)9-8-14-12-15(7-6-10-19(3)4)16(18)11-13(14)2/h8-9,11-12H,5-7,10H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate has a molecular weight of 293.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 118188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).