6,8-ditert-butyl-4-oxochromene-2-carboxylate

C18H21O4- — CID 6919022

IUPAC6,8-ditert-butyl-4-oxochromene-2-carboxylate
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(=O)[O-])cc(=O)c2c1
InChIInChI=1S/C18H22O4/c1-17(2,3)10-7-11-13(19)9-14(16(20)21)22-15(11)12(8-10)18(4,5)6/h7-9H,1-6H3,(H,20,21)/p-1
InChIKeyCJTURQGHQPDNDA-UHFFFAOYSA-M
MW301.36 g/mol
LogP2.75
Rot. Bonds1

About 6,8-ditert-butyl-4-oxochromene-2-carboxylate

6,8-ditert-butyl-4-oxochromene-2-carboxylate (PubChem CID 6919022) has the molecular formula C18H21O4- and a molecular weight of 301.36 g/mol. Its IUPAC name is 6,8-ditert-butyl-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name6,8-ditert-butyl-4-oxochromene-2-carboxylate
PubChem CID6919022
Molecular FormulaC18H21O4-
Molecular Weight301.36 g/mol
Exact Mass301.14
IUPAC Name6,8-ditert-butyl-4-oxochromene-2-carboxylate
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(C(=O)[O-])cc(=O)c2c1
InChIInChI=1S/C18H22O4/c1-17(2,3)10-7-11-13(19)9-14(16(20)21)22-15(11)12(8-10)18(4,5)6/h7-9H,1-6H3,(H,20,21)/p-1
InChIKeyCJTURQGHQPDNDA-UHFFFAOYSA-M
XLogP2.75
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[6-tert-butyl-2-[(hydroxyamino)carbamoyl]-4-oxochromen-8-yl]urea
CID 101097043
1,3-bis[6-tert-butyl-2-(hydrazinecarbonyl)-4-oxochromen-8-yl]urea
CID 101097039
2-(5,7-ditert-butyl-1-benzofuran-3-yl)acetate
CID 9158958
5,7-ditert-butyl-9-oxoxanthene-2-carboxylic acid
CID 12825848
3-benzoyl-6,8-ditert-butyl-4-[(E)-2-phenylethenyl]chromen-2-one
CID 164685560
1-(5,7-ditert-butyl-3-methyl-1-benzofuran-2-yl)ethanamine
CID 43332526
5,8-dimethoxy-4-oxochromene-2-carboxylate
CID 6928203
disodium;4-oxo-9-propyl-8H-pyrano[3,2-f]indole-2,7-dicarboxylate
CID 70381134
sodium 7,8-dichloro-4-oxo-6-(thiophene-2-carbonyl)chromene-2-carboxylate
CID 90661329
3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)indol-2-one
CID 135467138
3-amino-6,8-ditert-butylchromen-4-one
CID 102172550
6-fluoro-4-oxochromene-2-carboxylate
CID 6951269

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-4-oxochromene-2-carboxylate?
The IUPAC name of 6,8-ditert-butyl-4-oxochromene-2-carboxylate (CID 6919022) is 6,8-ditert-butyl-4-oxochromene-2-carboxylate.
What is the SMILES notation for 6,8-ditert-butyl-4-oxochromene-2-carboxylate?
The canonical SMILES for 6,8-ditert-butyl-4-oxochromene-2-carboxylate is CC(C)(C)c1cc(C(C)(C)C)c2oc(C(=O)[O-])cc(=O)c2c1.
What is the InChIKey of 6,8-ditert-butyl-4-oxochromene-2-carboxylate?
The InChIKey is CJTURQGHQPDNDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22O4/c1-17(2,3)10-7-11-13(19)9-14(16(20)21)22-15(11)12(8-10)18(4,5)6/h7-9H,1-6H3,(H,20,21)/p-1.
What are the key properties of 6,8-ditert-butyl-4-oxochromene-2-carboxylate?
6,8-ditert-butyl-4-oxochromene-2-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-4-oxochromene-2-carboxylate is sourced from PubChem (CID 6919022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).