3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine

C29H40ClN — CID 175955451

IUPAC3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine
SMILESCC(C)c1cccc(C(C)C)c1N1C=CCC(Cl)(c2c(C(C)C)cccc2C(C)C)C1
InChIInChI=1S/C29H40ClN/c1-19(2)23-12-9-13-24(20(3)4)27(23)29(30)16-11-17-31(18-29)28-25(21(5)6)14-10-15-26(28)22(7)8/h9-15,17,19-22H,16,18H2,1-8H3
InChIKeyLPCFDYMAGUJOJS-UHFFFAOYSA-N
MW438.10 g/mol
LogP9.04
Rot. Bonds6

About 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine

3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine (PubChem CID 175955451) has the molecular formula C29H40ClN and a molecular weight of 438.10 g/mol. Its IUPAC name is 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine.

Molecular Properties

Compound Name3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine
PubChem CID175955451
Molecular FormulaC29H40ClN
Molecular Weight438.10 g/mol
Exact Mass437.28
IUPAC Name3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine
SMILESCC(C)c1cccc(C(C)C)c1N1C=CCC(Cl)(c2c(C(C)C)cccc2C(C)C)C1
InChIInChI=1S/C29H40ClN/c1-19(2)23-12-9-13-24(20(3)4)27(23)29(30)16-11-17-31(18-29)28-25(21(5)6)14-10-15-26(28)22(7)8/h9-15,17,19-22H,16,18H2,1-8H3
InChIKeyLPCFDYMAGUJOJS-UHFFFAOYSA-N
XLogP9.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.10
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
CID 159145853
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,2-dihydroimidazol-1-ium chloride
CID 170437977
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,4-dimethylimidazolidine
CID 71019583
2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 101370288
4-[1-[2-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-yl]-3-propan-2-ylphenyl]ethyl]-1,3-di(propan-2-yl)-2H-imidazole
CID 71072176
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-ethylimidazolidine
CID 129027447
CID 71560960
CID 71560960
CID 139249420
CID 139249420
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine?
The IUPAC name of 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine (CID 175955451) is 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine.
What is the SMILES notation for 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine?
The canonical SMILES for 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine is CC(C)c1cccc(C(C)C)c1N1C=CCC(Cl)(c2c(C(C)C)cccc2C(C)C)C1.
What is the InChIKey of 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine?
The InChIKey is LPCFDYMAGUJOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN/c1-19(2)23-12-9-13-24(20(3)4)27(23)29(30)16-11-17-31(18-29)28-25(21(5)6)14-10-15-26(28)22(7)8/h9-15,17,19-22H,16,18H2,1-8H3.
What are the key properties of 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine?
3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine has a molecular weight of 438.10 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-dihydropyridine is sourced from PubChem (CID 175955451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).