4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline

C30H17Cl3F4N2 — CID 157333127

IUPAC4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
SMILESCc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C20H12ClF2N.C10H5Cl2F2N/c1-11-19(21)18-16(23)9-13(22)10-17(18)24-20(11)15-8-4-6-12-5-2-3-7-14(12)15;1-4-9(11)8-6(14)2-5(13)3-7(8)15-10(4)12/h2-10H,1H3;2-3H,1H3
InChIKeyBFNDNGRZVJSQDU-UHFFFAOYSA-N
MW587.83 g/mol
LogP10.42
Rot. Bonds1

About 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline

4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline (PubChem CID 157333127) has the molecular formula C30H17Cl3F4N2 and a molecular weight of 587.83 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
PubChem CID157333127
Molecular FormulaC30H17Cl3F4N2
Molecular Weight587.83 g/mol
Exact Mass586.04
IUPAC Name4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
SMILESCc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C20H12ClF2N.C10H5Cl2F2N/c1-11-19(21)18-16(23)9-13(22)10-17(18)24-20(11)15-8-4-6-12-5-2-3-7-14(12)15;1-4-9(11)8-6(14)2-5(13)3-7(8)15-10(4)12/h2-10H,1H3;2-3H,1H3
InChIKeyBFNDNGRZVJSQDU-UHFFFAOYSA-N
XLogP10.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.83
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5,7-difluoro-3-methyl-2-(1-methylindol-4-yl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
CID 158252434
4-chloro-2-(4-ethylphenyl)-5,7-difluoro-3-methylquinoline
CID 91215685
4-chloro-5,7-difluoro-3-methyl-2-pyrazin-2-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline
CID 158795035
2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline
CID 59631490
4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline;(5-methyl-2-methylsulfanylphenyl)boronic acid
CID 158941427
4-chloro-5,7-difluoro-2-(5-fluoro-2-methylsulfanylphenyl)-3-methylquinoline;4-chloro-5,7-difluoro-2-(5-fluoro-2-methylsulfonylphenyl)-3-methylquinoline
CID 159918638
4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfanylphenyl)quinoline;4-chloro-5,7-difluoro-3-methyl-2-(5-methyl-2-methylsulfonylphenyl)quinoline
CID 161493507
2-[(2,4-dichlorophenyl)methyl]-5-methyl-4-naphthalen-1-yl-1H-imidazole
CID 91201769
N-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)-N-methylacetamide
CID 91448137
2,5-dimethyl-4-naphthalen-1-yl-1H-pyrimidin-6-one
CID 136691790
4-chloro-5,7-difluoro-2-methyl-3-propan-2-ylquinoline
CID 63409144
4-chloro-5,7-difluoro-3-methyl-2-pyridin-2-ylquinoline;5,7-difluoro-N-[2-(2-methoxyphenyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;2-(2-methoxyphenyl)pyridin-3-amine
CID 162078548

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline?
The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline (CID 157333127) is 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline.
What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline?
The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline is Cc1c(-c2cccc3ccccc23)nc2cc(F)cc(F)c2c1Cl.Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline?
The InChIKey is BFNDNGRZVJSQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N.C10H5Cl2F2N/c1-11-19(21)18-16(23)9-13(22)10-17(18)24-20(11)15-8-4-6-12-5-2-3-7-14(12)15;1-4-9(11)8-6(14)2-5(13)3-7(8)15-10(4)12/h2-10H,1H3;2-3H,1H3.
What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline?
4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline has a molecular weight of 587.83 g/mol, XLogP of 10.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-3-methyl-2-naphthalen-1-ylquinoline;2,4-dichloro-5,7-difluoro-3-methylquinoline is sourced from PubChem (CID 157333127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).