bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one

C35H68Cl2N2O3 — CID 159004660

IUPACbis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one
SMILESCC.CC.CC.CC.CC.CC(=O)C(C)C.CC(C)=O.CCCC(C)=O.Cc1cncc(Cl)c1.Cc1cncc(Cl)c1
InChIInChI=1S/2C6H6ClN.2C5H10O.C3H6O.5C2H6/c2*1-5-2-6(7)4-8-3-5;1-4(2)5(3)6;1-3-4-5(2)6;1-3(2)4;5*1-2/h2*2-4H,1H3;4H,1-3H3;3-4H2,1-2H3;1-2H3;5*1-2H3
InChIKeyJRTQKYQTDQRVHQ-UHFFFAOYSA-N
MW635.85 g/mol
LogP12.42
Rot. Bonds3

About bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one

bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one (PubChem CID 159004660) has the molecular formula C35H68Cl2N2O3 and a molecular weight of 635.85 g/mol. Its IUPAC name is bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one.

Molecular Properties

Compound Namebis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one
PubChem CID159004660
Molecular FormulaC35H68Cl2N2O3
Molecular Weight635.85 g/mol
Exact Mass634.46
IUPAC Namebis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one
SMILESCC.CC.CC.CC.CC.CC(=O)C(C)C.CC(C)=O.CCCC(C)=O.Cc1cncc(Cl)c1.Cc1cncc(Cl)c1
InChIInChI=1S/2C6H6ClN.2C5H10O.C3H6O.5C2H6/c2*1-5-2-6(7)4-8-3-5;1-4(2)5(3)6;1-3-4-5(2)6;1-3(2)4;5*1-2/h2*2-4H,1H3;4H,1-3H3;3-4H2,1-2H3;1-2H3;5*1-2H3
InChIKeyJRTQKYQTDQRVHQ-UHFFFAOYSA-N
XLogP12.42
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one with MolForge

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Related Compounds

4-(6-Chloropyridin-3-yl)-3-[(6-chloropyridin-3-yl)methyl]butan-2-one
CID 1474695
3,3-Bis[(6-chloro-3-pyridinyl)methyl]-2,4-pentanedione
CID 1474694
1-[(6-Chloro-3-pyridinyl)methyl]piperidin-4-one
CID 11959631
1-[4-(5-Chloro-3-pyridinyl)-4-fluoropiperidin-1-yl]butan-1-one
CID 158477612
Cobalt;bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione);bis(3,5-dichloropyridine)
CID 139064620
1-(5-Chloro-3-pyridinyl)propan-2-one
CID 22270597
1,3-Bis(3,5-dichloro-4-pyridinyl)propan-2-one
CID 54354785
2-(5-Chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
CID 87271717
2-(5,6-Dichloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one
CID 87272026
2-Chloro-5-methylpyridine;2-chloropyridine
CID 87367283
1-(5-Chloro-3-pyridinyl)pent-1-en-3-one
CID 90756056
4-(5-Chloro-3-pyridinyl)but-3-en-2-one
CID 91394543

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one?
The IUPAC name of bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one (CID 159004660) is bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one.
What is the SMILES notation for bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one?
The canonical SMILES for bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one is CC.CC.CC.CC.CC.CC(=O)C(C)C.CC(C)=O.CCCC(C)=O.Cc1cncc(Cl)c1.Cc1cncc(Cl)c1.
What is the InChIKey of bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one?
The InChIKey is JRTQKYQTDQRVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6ClN.2C5H10O.C3H6O.5C2H6/c2*1-5-2-6(7)4-8-3-5;1-4(2)5(3)6;1-3-4-5(2)6;1-3(2)4;5*1-2/h2*2-4H,1H3;4H,1-3H3;3-4H2,1-2H3;1-2H3;5*1-2H3.
What are the key properties of bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one?
bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one has a molecular weight of 635.85 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-5-methylpyridine);ethane;3-methylbutan-2-one;pentan-2-one;propan-2-one is sourced from PubChem (CID 159004660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).