(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline

C24H21FN2O4 — CID 23160793

IUPAC(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
SMILESCC1(C)Cc2c(F)cccc2C(c2cnc3ccccc3c2)=N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H17FN2.C4H4O4/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14;5-3(6)1-2-4(7)8/h3-10,12H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOPTMSSGIXADFMG-WLHGVMLRSA-N
MW420.44 g/mol
LogP4.26
Rot. Bonds3

About (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline

(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline (PubChem CID 23160793) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
PubChem CID23160793
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
SMILESCC1(C)Cc2c(F)cccc2C(c2cnc3ccccc3c2)=N1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H17FN2.C4H4O4/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14;5-3(6)1-2-4(7)8/h3-10,12H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOPTMSSGIXADFMG-WLHGVMLRSA-N
XLogP4.26
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline?
The IUPAC name of (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline (CID 23160793) is (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline is CC1(C)Cc2c(F)cccc2C(c2cnc3ccccc3c2)=N1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline?
The InChIKey is OPTMSSGIXADFMG-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H17FN2.C4H4O4/c1-20(2)11-16-15(7-5-8-17(16)21)19(23-20)14-10-13-6-3-4-9-18(13)22-12-14;5-3(6)1-2-4(7)8/h3-10,12H,11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline?
(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline has a molecular weight of 420.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline is sourced from PubChem (CID 23160793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).