4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline

C14H12Cl3NO — CID 790401

IUPAC4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline
SMILESCOc1cccc2c(Cl)c(CC=C(Cl)Cl)c(C)nc12
InChIInChI=1S/C14H12Cl3NO/c1-8-9(6-7-12(15)16)13(17)10-4-3-5-11(19-2)14(10)18-8/h3-5,7H,6H2,1-2H3
InChIKeyFKWMXABZWMTISA-UHFFFAOYSA-N
MW316.62 g/mol
LogP5.07
Rot. Bonds3

About 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline

4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline (PubChem CID 790401) has the molecular formula C14H12Cl3NO and a molecular weight of 316.62 g/mol. Its IUPAC name is 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline.

Molecular Properties

Compound Name4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline
PubChem CID790401
Molecular FormulaC14H12Cl3NO
Molecular Weight316.62 g/mol
Exact Mass315.00
IUPAC Name4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline
SMILESCOc1cccc2c(Cl)c(CC=C(Cl)Cl)c(C)nc12
InChIInChI=1S/C14H12Cl3NO/c1-8-9(6-7-12(15)16)13(17)10-4-3-5-11(19-2)14(10)18-8/h3-5,7H,6H2,1-2H3
InChIKeyFKWMXABZWMTISA-UHFFFAOYSA-N
XLogP5.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline?
The IUPAC name of 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline (CID 790401) is 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline.
What is the SMILES notation for 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline?
The canonical SMILES for 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline is COc1cccc2c(Cl)c(CC=C(Cl)Cl)c(C)nc12.
What is the InChIKey of 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline?
The InChIKey is FKWMXABZWMTISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO/c1-8-9(6-7-12(15)16)13(17)10-4-3-5-11(19-2)14(10)18-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline?
4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline has a molecular weight of 316.62 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,3-dichloroprop-2-enyl)-8-methoxy-2-methylquinoline is sourced from PubChem (CID 790401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).