ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate

C27H35BrN2O2 — CID 177353434

IUPACethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
SMILESCC.COC(=O)c1cc(C)c(C2=CCN(C/C(C)=C/c3c(Br)ccnc3C)CC2)c(C)c1
InChIInChI=1S/C25H29BrN2O2.C2H6/c1-16(12-22-19(4)27-9-6-23(22)26)15-28-10-7-20(8-11-28)24-17(2)13-21(14-18(24)3)25(29)30-5;1-2/h6-7,9,12-14H,8,10-11,15H2,1-5H3;1-2H3/b16-12+;
InChIKeyLKJKWCFTERRFPK-CLNHMMGSSA-N
MW499.49 g/mol
LogP6.77
Rot. Bonds5

About ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate

ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate (PubChem CID 177353434) has the molecular formula C27H35BrN2O2 and a molecular weight of 499.49 g/mol. Its IUPAC name is ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
PubChem CID177353434
Molecular FormulaC27H35BrN2O2
Molecular Weight499.49 g/mol
Exact Mass498.19
IUPAC Nameethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
SMILESCC.COC(=O)c1cc(C)c(C2=CCN(C/C(C)=C/c3c(Br)ccnc3C)CC2)c(C)c1
InChIInChI=1S/C25H29BrN2O2.C2H6/c1-16(12-22-19(4)27-9-6-23(22)26)15-28-10-7-20(8-11-28)24-17(2)13-21(14-18(24)3)25(29)30-5;1-2/h6-7,9,12-14H,8,10-11,15H2,1-5H3;1-2H3/b16-12+;
InChIKeyLKJKWCFTERRFPK-CLNHMMGSSA-N
XLogP6.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 53379585
Methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379691
4-(5-Bromo-pyridin-2-ylmethoxy)-1-[2-(4-dimethylaminomethyl-2-methyl-phenyl)-2-oxo-ethyl]-1H-pyridin-2-one
CID 71732078
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
Methyl 4-(4-pyridinyl)benzoate
CID 5152686
phenyl(2-pyridinyl)methanone O-(2-methylbenzoyl)oxime
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1-(2-pyridinyl)ethanone O-(4-bromobenzoyl)oxime
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CID 44533186
11-(1-Methyl-piperidin-4-ylidene)-11H-benzo[d]pyrrolo[1,2-a]azepine-9-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
The IUPAC name of ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate (CID 177353434) is ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate.
What is the SMILES notation for ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
The canonical SMILES for ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate is CC.COC(=O)c1cc(C)c(C2=CCN(C/C(C)=C/c3c(Br)ccnc3C)CC2)c(C)c1.
What is the InChIKey of ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
The InChIKey is LKJKWCFTERRFPK-CLNHMMGSSA-N. The full InChI is InChI=1S/C25H29BrN2O2.C2H6/c1-16(12-22-19(4)27-9-6-23(22)26)15-28-10-7-20(8-11-28)24-17(2)13-21(14-18(24)3)25(29)30-5;1-2/h6-7,9,12-14H,8,10-11,15H2,1-5H3;1-2H3/b16-12+;.
What are the key properties of ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate?
ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate has a molecular weight of 499.49 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate is sourced from PubChem (CID 177353434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).