3-(4-tert-butylbenzoyl)chromen-4-one

C20H18O3 — CID 775972

IUPAC3-(4-tert-butylbenzoyl)chromen-4-one
SMILESCC(C)(C)c1ccc(C(=O)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C20H18O3/c1-20(2,3)14-10-8-13(9-11-14)18(21)16-12-23-17-7-5-4-6-15(17)19(16)22/h4-12H,1-3H3
InChIKeyDDZXQSHJTTUQIK-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.32
Rot. Bonds2

About 3-(4-tert-butylbenzoyl)chromen-4-one

3-(4-tert-butylbenzoyl)chromen-4-one (PubChem CID 775972) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(4-tert-butylbenzoyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-tert-butylbenzoyl)chromen-4-one
PubChem CID775972
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name3-(4-tert-butylbenzoyl)chromen-4-one
SMILESCC(C)(C)c1ccc(C(=O)c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C20H18O3/c1-20(2,3)14-10-8-13(9-11-14)18(21)16-12-23-17-7-5-4-6-15(17)19(16)22/h4-12H,1-3H3
InChIKeyDDZXQSHJTTUQIK-UHFFFAOYSA-N
XLogP4.32
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Avobenzone
CID 51040
Flavanone
CID 10251
Flavone
CID 10680
Xanthone
CID 7020
Isoflavone
CID 72304
3-Methylchromone
CID 66569
4'-Methoxyflavone
CID 77793
Chromone
CID 10286
2'-Methoxyacetophenone
CID 68481
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043
5,7-Dimethoxyisoflavone
CID 6710704

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzoyl)chromen-4-one?
The IUPAC name of 3-(4-tert-butylbenzoyl)chromen-4-one (CID 775972) is 3-(4-tert-butylbenzoyl)chromen-4-one.
What is the SMILES notation for 3-(4-tert-butylbenzoyl)chromen-4-one?
The canonical SMILES for 3-(4-tert-butylbenzoyl)chromen-4-one is CC(C)(C)c1ccc(C(=O)c2coc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-tert-butylbenzoyl)chromen-4-one?
The InChIKey is DDZXQSHJTTUQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-20(2,3)14-10-8-13(9-11-14)18(21)16-12-23-17-7-5-4-6-15(17)19(16)22/h4-12H,1-3H3.
What are the key properties of 3-(4-tert-butylbenzoyl)chromen-4-one?
3-(4-tert-butylbenzoyl)chromen-4-one has a molecular weight of 306.36 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylbenzoyl)chromen-4-one is sourced from PubChem (CID 775972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).