(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone

C28H28O2 — CID 20701193

IUPAC(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)C2=C(c3ccc(C)cc3)Cc3cc(C)ccc32)cc1
InChIInChI=1S/C28H28O2/c1-4-5-16-30-24-13-11-22(12-14-24)28(29)27-25-15-8-20(3)17-23(25)18-26(27)21-9-6-19(2)7-10-21/h6-15,17H,4-5,16,18H2,1-3H3
InChIKeyNAVNCBZBXOZVEN-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.83
Rot. Bonds7

About (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone

(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone (PubChem CID 20701193) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone
PubChem CID20701193
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Name(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)C2=C(c3ccc(C)cc3)Cc3cc(C)ccc32)cc1
InChIInChI=1S/C28H28O2/c1-4-5-16-30-24-13-11-22(12-14-24)28(29)27-25-15-8-20(3)17-23(25)18-26(27)21-9-6-19(2)7-10-21/h6-15,17H,4-5,16,18H2,1-3H3
InChIKeyNAVNCBZBXOZVEN-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-butoxybenzoate
CID 23011518
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone (CID 20701193) is (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone is CCCCOc1ccc(C(=O)C2=C(c3ccc(C)cc3)Cc3cc(C)ccc32)cc1.
What is the InChIKey of (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone?
The InChIKey is NAVNCBZBXOZVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O2/c1-4-5-16-30-24-13-11-22(12-14-24)28(29)27-25-15-8-20(3)17-23(25)18-26(27)21-9-6-19(2)7-10-21/h6-15,17H,4-5,16,18H2,1-3H3.
What are the key properties of (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone?
(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone has a molecular weight of 396.53 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone is sourced from PubChem (CID 20701193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).