2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one

C25H19ClN2O2 — CID 160714848

IUPAC2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one
SMILESClc1ccc2cccc(OCc3ccccc3)c2n1.O=c1ccc2ccccc2[nH]1
InChIInChI=1S/C16H12ClNO.C9H7NO/c17-15-10-9-13-7-4-8-14(16(13)18-15)19-11-12-5-2-1-3-6-12;11-9-6-5-7-3-1-2-4-8(7)10-9/h1-10H,11H2;1-6H,(H,10,11)
InChIKeyRSIKIFXBMZKCOK-UHFFFAOYSA-N
MW414.89 g/mol
LogP6.00
Rot. Bonds3

About 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one

2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one (PubChem CID 160714848) has the molecular formula C25H19ClN2O2 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one.

Molecular Properties

Compound Name2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one
PubChem CID160714848
Molecular FormulaC25H19ClN2O2
Molecular Weight414.89 g/mol
Exact Mass414.11
IUPAC Name2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one
SMILESClc1ccc2cccc(OCc3ccccc3)c2n1.O=c1ccc2ccccc2[nH]1
InChIInChI=1S/C16H12ClNO.C9H7NO/c17-15-10-9-13-7-4-8-14(16(13)18-15)19-11-12-5-2-1-3-6-12;11-9-6-5-7-3-1-2-4-8(7)10-9/h1-10H,11H2;1-6H,(H,10,11)
InChIKeyRSIKIFXBMZKCOK-UHFFFAOYSA-N
XLogP6.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.89
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one?
The IUPAC name of 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one (CID 160714848) is 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one.
What is the SMILES notation for 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one?
The canonical SMILES for 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one is Clc1ccc2cccc(OCc3ccccc3)c2n1.O=c1ccc2ccccc2[nH]1.
What is the InChIKey of 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one?
The InChIKey is RSIKIFXBMZKCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO.C9H7NO/c17-15-10-9-13-7-4-8-14(16(13)18-15)19-11-12-5-2-1-3-6-12;11-9-6-5-7-3-1-2-4-8(7)10-9/h1-10H,11H2;1-6H,(H,10,11).
What are the key properties of 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one?
2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one has a molecular weight of 414.89 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-phenylmethoxyquinoline;1H-quinolin-2-one is sourced from PubChem (CID 160714848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).