2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile

C20H12FN3O2 — CID 169130528

IUPAC2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile
SMILESCOc1cc(-c2ccccc2)nc2cc(C(=O)C(C#N)C#N)cc(F)c12
InChIInChI=1S/C20H12FN3O2/c1-26-18-9-16(12-5-3-2-4-6-12)24-17-8-13(7-15(21)19(17)18)20(25)14(10-22)11-23/h2-9,14H,1H3
InChIKeyDMELPWLLSILHTE-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.90
Rot. Bonds4

About 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile

2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile (PubChem CID 169130528) has the molecular formula C20H12FN3O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile.

Molecular Properties

Compound Name2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile
PubChem CID169130528
Molecular FormulaC20H12FN3O2
Molecular Weight345.33 g/mol
Exact Mass345.09
IUPAC Name2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile
SMILESCOc1cc(-c2ccccc2)nc2cc(C(=O)C(C#N)C#N)cc(F)c12
InChIInChI=1S/C20H12FN3O2/c1-26-18-9-16(12-5-3-2-4-6-12)24-17-8-13(7-15(21)19(17)18)20(25)14(10-22)11-23/h2-9,14H,1H3
InChIKeyDMELPWLLSILHTE-UHFFFAOYSA-N
XLogP3.90
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile
CID 176738687
6-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl chloride
CID 169130449
2-[(6-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
CID 169130430
5-ethyl-4-methoxy-2-phenylquinoline
CID 10400536
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
4-chloro-5,7-dimethoxy-2-phenylquinoline
CID 43668662
(3-fluoro-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 146005301
(2-methoxyphenyl) 2-phenylquinoline-4-carboxylate
CID 1128700
(2,6-dimethoxyphenyl) 2-phenylquinoline-4-carboxylate
CID 19101104
5-fluoro-4-methoxy-2-phenylpyridine
CID 133096136
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237
2-(3-fluorophenyl)-4-methoxyquinoline-7-carbonyl chloride
CID 169130695

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile?
The IUPAC name of 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile (CID 169130528) is 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile.
What is the SMILES notation for 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile?
The canonical SMILES for 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile is COc1cc(-c2ccccc2)nc2cc(C(=O)C(C#N)C#N)cc(F)c12.
What is the InChIKey of 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile?
The InChIKey is DMELPWLLSILHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O2/c1-26-18-9-16(12-5-3-2-4-6-12)24-17-8-13(7-15(21)19(17)18)20(25)14(10-22)11-23/h2-9,14H,1H3.
What are the key properties of 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile?
2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile has a molecular weight of 345.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile is sourced from PubChem (CID 169130528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).