13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C26H14Cl2FNO — CID 69410398

IUPAC13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2ccc(Cl)cc2ccc2ccc(/C=C/c3ccc4cc(F)c(Cl)cc4n3)cc12
InChIInChI=1S/C26H14Cl2FNO/c27-19-7-10-21-17(12-19)5-4-16-3-1-15(11-22(16)26(21)31)2-8-20-9-6-18-13-24(29)23(28)14-25(18)30-20/h1-14H/b8-2+
InChIKeyBOBMPHINPBGUGE-KRXBUXKQSA-N
MW446.31 g/mol
LogP7.52
Rot. Bonds2

About 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 69410398) has the molecular formula C26H14Cl2FNO and a molecular weight of 446.31 g/mol. Its IUPAC name is 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID69410398
Molecular FormulaC26H14Cl2FNO
Molecular Weight446.31 g/mol
Exact Mass445.04
IUPAC Name13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2ccc(Cl)cc2ccc2ccc(/C=C/c3ccc4cc(F)c(Cl)cc4n3)cc12
InChIInChI=1S/C26H14Cl2FNO/c27-19-7-10-21-17(12-19)5-4-16-3-1-15(11-22(16)26(21)31)2-8-20-9-6-18-13-24(29)23(28)14-25(18)30-20/h1-14H/b8-2+
InChIKeyBOBMPHINPBGUGE-KRXBUXKQSA-N
XLogP7.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 69410398) is 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is O=c1c2ccc(Cl)cc2ccc2ccc(/C=C/c3ccc4cc(F)c(Cl)cc4n3)cc12.
What is the InChIKey of 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is BOBMPHINPBGUGE-KRXBUXKQSA-N. The full InChI is InChI=1S/C26H14Cl2FNO/c27-19-7-10-21-17(12-19)5-4-16-3-1-15(11-22(16)26(21)31)2-8-20-9-6-18-13-24(29)23(28)14-25(18)30-20/h1-14H/b8-2+.
What are the key properties of 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 446.31 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 69410398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).