3-(4-tert-butylbenzoyl)chromen-2-one

C20H18O3 — CID 132581750

IUPAC3-(4-tert-butylbenzoyl)chromen-2-one
SMILESCC(C)(C)c1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H18O3/c1-20(2,3)15-10-8-13(9-11-15)18(21)16-12-14-6-4-5-7-17(14)23-19(16)22/h4-12H,1-3H3
InChIKeySEECBWBIJGYSIF-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.32
Rot. Bonds2

About 3-(4-tert-butylbenzoyl)chromen-2-one

3-(4-tert-butylbenzoyl)chromen-2-one (PubChem CID 132581750) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(4-tert-butylbenzoyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-tert-butylbenzoyl)chromen-2-one
PubChem CID132581750
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name3-(4-tert-butylbenzoyl)chromen-2-one
SMILESCC(C)(C)c1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H18O3/c1-20(2,3)15-10-8-13(9-11-15)18(21)16-12-14-6-4-5-7-17(14)23-19(16)22/h4-12H,1-3H3
InChIKeySEECBWBIJGYSIF-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

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
2-oxochromene-3-carboxylic acid
CID 161011590
3-[5-(2-oxochromene-3-carbonyl)-2-pyridinyl]chromen-2-one
CID 10949283
3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
CID 101161930
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
CID 175067132
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
3-(4-tert-butylbenzoyl)chromen-4-one
CID 775972
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzoyl)chromen-2-one?
The IUPAC name of 3-(4-tert-butylbenzoyl)chromen-2-one (CID 132581750) is 3-(4-tert-butylbenzoyl)chromen-2-one.
What is the SMILES notation for 3-(4-tert-butylbenzoyl)chromen-2-one?
The canonical SMILES for 3-(4-tert-butylbenzoyl)chromen-2-one is CC(C)(C)c1ccc(C(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-tert-butylbenzoyl)chromen-2-one?
The InChIKey is SEECBWBIJGYSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-20(2,3)15-10-8-13(9-11-15)18(21)16-12-14-6-4-5-7-17(14)23-19(16)22/h4-12H,1-3H3.
What are the key properties of 3-(4-tert-butylbenzoyl)chromen-2-one?
3-(4-tert-butylbenzoyl)chromen-2-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-2-one is sourced from PubChem (CID 132581750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).