dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate

C23H18FNO4 — CID 135003334

IUPACdimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1c2ccccc2C=CC1C#Cc1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c1-28-22(26)15-21(23(27)29-2)25-19(13-9-16-7-11-18(24)12-8-16)14-10-17-5-3-4-6-20(17)25/h3-8,10-12,14-15,19H,1-2H3/b21-15+
InChIKeyBNLCTOHLSKYTSE-RCCKNPSSSA-N
MW391.40 g/mol
LogP3.31
Rot. Bonds3

About dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate

dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate (PubChem CID 135003334) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
PubChem CID135003334
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Namedimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)N1c2ccccc2C=CC1C#Cc1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c1-28-22(26)15-21(23(27)29-2)25-19(13-9-16-7-11-18(24)12-8-16)14-10-17-5-3-4-6-20(17)25/h3-8,10-12,14-15,19H,1-2H3/b21-15+
InChIKeyBNLCTOHLSKYTSE-RCCKNPSSSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate (CID 135003334) is dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)N1c2ccccc2C=CC1C#Cc1ccc(F)cc1.
What is the InChIKey of dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate?
The InChIKey is BNLCTOHLSKYTSE-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H18FNO4/c1-28-22(26)15-21(23(27)29-2)25-19(13-9-16-7-11-18(24)12-8-16)14-10-17-5-3-4-6-20(17)25/h3-8,10-12,14-15,19H,1-2H3/b21-15+.
What are the key properties of dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate?
dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate has a molecular weight of 391.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate is sourced from PubChem (CID 135003334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).