6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline

C15H14ClNO — CID 170249444

IUPAC6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline
SMILESC#Cc1cnc2cc(OC)c(Cl)cc2c1C(C)C
InChIInChI=1S/C15H14ClNO/c1-5-10-8-17-13-7-14(18-4)12(16)6-11(13)15(10)9(2)3/h1,6-9H,2-4H3
InChIKeyODRKPHJBEOSVAV-UHFFFAOYSA-N
MW259.74 g/mol
LogP4.00
Rot. Bonds2

About 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline

6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline (PubChem CID 170249444) has the molecular formula C15H14ClNO and a molecular weight of 259.74 g/mol. Its IUPAC name is 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline.

Molecular Properties

Compound Name6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline
PubChem CID170249444
Molecular FormulaC15H14ClNO
Molecular Weight259.74 g/mol
Exact Mass259.08
IUPAC Name6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline
SMILESC#Cc1cnc2cc(OC)c(Cl)cc2c1C(C)C
InChIInChI=1S/C15H14ClNO/c1-5-10-8-17-13-7-14(18-4)12(16)6-11(13)15(10)9(2)3/h1,6-9H,2-4H3
InChIKeyODRKPHJBEOSVAV-UHFFFAOYSA-N
XLogP4.00
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline?
The IUPAC name of 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline (CID 170249444) is 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline.
What is the SMILES notation for 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline?
The canonical SMILES for 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline is C#Cc1cnc2cc(OC)c(Cl)cc2c1C(C)C.
What is the InChIKey of 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline?
The InChIKey is ODRKPHJBEOSVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO/c1-5-10-8-17-13-7-14(18-4)12(16)6-11(13)15(10)9(2)3/h1,6-9H,2-4H3.
What are the key properties of 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline?
6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline has a molecular weight of 259.74 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethynyl-7-methoxy-4-propan-2-ylquinoline is sourced from PubChem (CID 170249444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).