(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone

C21H22ClNO2 — CID 138038323

IUPAC(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone
SMILESO=C(c1ccc(C2CCCOC2)cc1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClNO2/c22-19-9-10-20-17(13-19)3-1-11-23(20)21(24)16-7-5-15(6-8-16)18-4-2-12-25-14-18/h5-10,13,18H,1-4,11-12,14H2
InChIKeyBFASSCOHYPTUPD-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.83
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone

(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone (PubChem CID 138038323) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone
PubChem CID138038323
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone
SMILESO=C(c1ccc(C2CCCOC2)cc1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C21H22ClNO2/c22-19-9-10-20-17(13-19)3-1-11-23(20)21(24)16-7-5-15(6-8-16)18-4-2-12-25-14-18/h5-10,13,18H,1-4,11-12,14H2
InChIKeyBFASSCOHYPTUPD-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone (CID 138038323) is (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone is O=C(c1ccc(C2CCCOC2)cc1)N1CCCc2cc(Cl)ccc21.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone?
The InChIKey is BFASSCOHYPTUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c22-19-9-10-20-17(13-19)3-1-11-23(20)21(24)16-7-5-15(6-8-16)18-4-2-12-25-14-18/h5-10,13,18H,1-4,11-12,14H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone?
(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone has a molecular weight of 355.87 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-quinolin-1-yl)-[4-(oxan-3-yl)phenyl]methanone is sourced from PubChem (CID 138038323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).