4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one

C22H27NO — CID 91129636

IUPAC4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
SMILESCC1C=C(C2CCN=C3CCCC(=O)C32)C=CC1C1=CCCC=C1
InChIInChI=1S/C22H27NO/c1-15-14-17(10-11-18(15)16-6-3-2-4-7-16)19-12-13-23-20-8-5-9-21(24)22(19)20/h3,6-7,10-11,14-15,18-19,22H,2,4-5,8-9,12-13H2,1H3
InChIKeyBOZFJFMTRIIWDE-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.84
Rot. Bonds2

About 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one

4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one (PubChem CID 91129636) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one.

Molecular Properties

Compound Name4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
PubChem CID91129636
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
SMILESCC1C=C(C2CCN=C3CCCC(=O)C32)C=CC1C1=CCCC=C1
InChIInChI=1S/C22H27NO/c1-15-14-17(10-11-18(15)16-6-3-2-4-7-16)19-12-13-23-20-8-5-9-21(24)22(19)20/h3,6-7,10-11,14-15,18-19,22H,2,4-5,8-9,12-13H2,1H3
InChIKeyBOZFJFMTRIIWDE-UHFFFAOYSA-N
XLogP4.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
The IUPAC name of 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one (CID 91129636) is 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one.
What is the SMILES notation for 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
The canonical SMILES for 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one is CC1C=C(C2CCN=C3CCCC(=O)C32)C=CC1C1=CCCC=C1.
What is the InChIKey of 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
The InChIKey is BOZFJFMTRIIWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-15-14-17(10-11-18(15)16-6-3-2-4-7-16)19-12-13-23-20-8-5-9-21(24)22(19)20/h3,6-7,10-11,14-15,18-19,22H,2,4-5,8-9,12-13H2,1H3.
What are the key properties of 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one?
4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one has a molecular weight of 321.46 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexa-1,5-dien-1-yl-3-methylcyclohexa-1,5-dien-1-yl)-3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one is sourced from PubChem (CID 91129636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).