naphthalen-1-yl 2-chloroquinoline-4-carboxylate

C20H12ClNO2 — CID 946122

IUPACnaphthalen-1-yl 2-chloroquinoline-4-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C20H12ClNO2/c21-19-12-16(15-9-3-4-10-17(15)22-19)20(23)24-18-11-5-7-13-6-1-2-8-14(13)18/h1-12H
InChIKeyRRAHOMCNDALWFM-UHFFFAOYSA-N
MW333.77 g/mol
LogP5.26
Rot. Bonds2

About naphthalen-1-yl 2-chloroquinoline-4-carboxylate

naphthalen-1-yl 2-chloroquinoline-4-carboxylate (PubChem CID 946122) has the molecular formula C20H12ClNO2 and a molecular weight of 333.77 g/mol. Its IUPAC name is naphthalen-1-yl 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-chloroquinoline-4-carboxylate
PubChem CID946122
Molecular FormulaC20H12ClNO2
Molecular Weight333.77 g/mol
Exact Mass333.06
IUPAC Namenaphthalen-1-yl 2-chloroquinoline-4-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C20H12ClNO2/c21-19-12-16(15-9-3-4-10-17(15)22-19)20(23)24-18-11-5-7-13-6-1-2-8-14(13)18/h1-12H
InChIKeyRRAHOMCNDALWFM-UHFFFAOYSA-N
XLogP5.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.77
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-chloroquinoline-4-carboxylate?
The IUPAC name of naphthalen-1-yl 2-chloroquinoline-4-carboxylate (CID 946122) is naphthalen-1-yl 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for naphthalen-1-yl 2-chloroquinoline-4-carboxylate?
The canonical SMILES for naphthalen-1-yl 2-chloroquinoline-4-carboxylate is O=C(Oc1cccc2ccccc12)c1cc(Cl)nc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-chloroquinoline-4-carboxylate?
The InChIKey is RRAHOMCNDALWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO2/c21-19-12-16(15-9-3-4-10-17(15)22-19)20(23)24-18-11-5-7-13-6-1-2-8-14(13)18/h1-12H.
What are the key properties of naphthalen-1-yl 2-chloroquinoline-4-carboxylate?
naphthalen-1-yl 2-chloroquinoline-4-carboxylate has a molecular weight of 333.77 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 946122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).