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

C17H24FNO2 — CID 123600411

IUPACethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(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
InChIKeyAXLPKZHQEANTGB-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.20
Rot. Bonds7

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

ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate (PubChem CID 123600411) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
PubChem CID123600411
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nameethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(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
InChIKeyAXLPKZHQEANTGB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate (CID 123600411) is ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(CCCN(C)C)c(F)cc1C.
What is the InChIKey of ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
The InChIKey is AXLPKZHQEANTGB-UHFFFAOYSA-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.
What are the key properties of ethyl 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate?
ethyl 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 3-[5-[3-(dimethylamino)propyl]-4-fluoro-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 123600411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).