ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H18FNO3 — CID 156702635

IUPACethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-2-24-19(23)17-11-14-5-3-4-6-15(14)12-21(17)18(22)13-7-9-16(20)10-8-13/h3-10,17H,2,11-12H2,1H3
InChIKeyPJYXCHFRPPEGAP-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.96
Rot. Bonds3

About ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 156702635) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID156702635
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-2-24-19(23)17-11-14-5-3-4-6-15(14)12-21(17)18(22)13-7-9-16(20)10-8-13/h3-10,17H,2,11-12H2,1H3
InChIKeyPJYXCHFRPPEGAP-UHFFFAOYSA-N
XLogP2.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 156702635) is ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is PJYXCHFRPPEGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-2-24-19(23)17-11-14-5-3-4-6-15(14)12-21(17)18(22)13-7-9-16(20)10-8-13/h3-10,17H,2,11-12H2,1H3.
What are the key properties of ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 156702635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).