ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H22FNO4 — CID 134311727

IUPACethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-2-28-22(27)19-13-16-5-3-4-6-17(16)14-24(19)21(26)12-11-20(25)15-7-9-18(23)10-8-15/h3-10,19H,2,11-14H2,1H3
InChIKeyQVEQTTFUJDKBOH-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 134311727) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID134311727
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FNO4/c1-2-28-22(27)19-13-16-5-3-4-6-17(16)14-24(19)21(26)12-11-20(25)15-7-9-18(23)10-8-15/h3-10,19H,2,11-14H2,1H3
InChIKeyQVEQTTFUJDKBOH-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 134311727) is ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QVEQTTFUJDKBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-2-28-22(27)19-13-16-5-3-4-6-17(16)14-24(19)21(26)12-11-20(25)15-7-9-18(23)10-8-15/h3-10,19H,2,11-14H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 134311727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).