2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene

C38H51NO — CID 143970081

IUPAC2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene
SMILESCCc1ccc(C)c(CC)c1.CCc1ccccc1.O=C(CCCCc1ccccc1)CCCC1=NCCC=C1
InChIInChI=1S/C19H25NO.C11H16.C8H10/c21-19(15-8-13-18-12-6-7-16-20-18)14-5-4-11-17-9-2-1-3-10-17;1-4-10-7-6-9(3)11(5-2)8-10;1-2-8-6-4-3-5-7-8/h1-3,6,9-10,12H,4-5,7-8,11,13-16H2;6-8H,4-5H2,1-3H3;3-7H,2H2,1H3
InChIKeyUBQFTXHKYXUWNB-UHFFFAOYSA-N
MW537.83 g/mol
LogP9.91
Rot. Bonds12

About 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene

2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene (PubChem CID 143970081) has the molecular formula C38H51NO and a molecular weight of 537.83 g/mol. Its IUPAC name is 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene.

Molecular Properties

Compound Name2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene
PubChem CID143970081
Molecular FormulaC38H51NO
Molecular Weight537.83 g/mol
Exact Mass537.40
IUPAC Name2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene
SMILESCCc1ccc(C)c(CC)c1.CCc1ccccc1.O=C(CCCCc1ccccc1)CCCC1=NCCC=C1
InChIInChI=1S/C19H25NO.C11H16.C8H10/c21-19(15-8-13-18-12-6-7-16-20-18)14-5-4-11-17-9-2-1-3-10-17;1-4-10-7-6-9(3)11(5-2)8-10;1-2-8-6-4-3-5-7-8/h1-3,6,9-10,12H,4-5,7-8,11,13-16H2;6-8H,4-5H2,1-3H3;3-7H,2H2,1H3
InChIKeyUBQFTXHKYXUWNB-UHFFFAOYSA-N
XLogP9.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene?
The IUPAC name of 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene (CID 143970081) is 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene.
What is the SMILES notation for 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene?
The canonical SMILES for 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene is CCc1ccc(C)c(CC)c1.CCc1ccccc1.O=C(CCCCc1ccccc1)CCCC1=NCCC=C1.
What is the InChIKey of 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene?
The InChIKey is UBQFTXHKYXUWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.C11H16.C8H10/c21-19(15-8-13-18-12-6-7-16-20-18)14-5-4-11-17-9-2-1-3-10-17;1-4-10-7-6-9(3)11(5-2)8-10;1-2-8-6-4-3-5-7-8/h1-3,6,9-10,12H,4-5,7-8,11,13-16H2;6-8H,4-5H2,1-3H3;3-7H,2H2,1H3.
What are the key properties of 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene?
2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene has a molecular weight of 537.83 g/mol, XLogP of 9.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene is sourced from PubChem (CID 143970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).