(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone

C23H22O — CID 91678703

IUPAC(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1
InChIInChI=1S/C23H22O/c1-23(2,3)18-12-9-17(10-13-18)22(24)20-14-11-16-8-7-15-5-4-6-19(20)21(15)16/h4-6,9-14H,7-8H2,1-3H3
InChIKeyYGOAFRAXBODQRK-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.47
Rot. Bonds2

About (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone

(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone (PubChem CID 91678703) has the molecular formula C23H22O and a molecular weight of 314.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
PubChem CID91678703
Molecular FormulaC23H22O
Molecular Weight314.43 g/mol
Exact Mass314.17
IUPAC Name(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1
InChIInChI=1S/C23H22O/c1-23(2,3)18-12-9-17(10-13-18)22(24)20-14-11-16-8-7-15-5-4-6-19(20)21(15)16/h4-6,9-14H,7-8H2,1-3H3
InChIKeyYGOAFRAXBODQRK-UHFFFAOYSA-N
XLogP5.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone
CID 59978036
(2-aminophenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 114939814
1-(1,2-dihydroacenaphthylen-5-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 114938958
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methanone
CID 115814188
1,2-dihydroacenaphthylene;1,2-dihydroacenaphthylene-5-carbothioic S-acid
CID 88821671
(E)-1,3-bis(1,2-dihydroacenaphthylen-5-yl)but-2-en-1-one
CID 177492356
1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one
CID 114939084
N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]benzamide
CID 726940
1-(1,2-dihydroacenaphthylen-5-yl)-3-methylpentan-1-one
CID 114939131
methyl 4-(1,2-dihydroacenaphthylen-5-yl)-2,4-dioxobutanoate
CID 3325600
cyclohexyl(1,2-dihydroacenaphthylen-5-yl)methanone
CID 82646222
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone (CID 91678703) is (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone is CC(C)(C)c1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
The InChIKey is YGOAFRAXBODQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O/c1-23(2,3)18-12-9-17(10-13-18)22(24)20-14-11-16-8-7-15-5-4-6-19(20)21(15)16/h4-6,9-14H,7-8H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone?
(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone has a molecular weight of 314.43 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone is sourced from PubChem (CID 91678703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).