4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid

C20H18O4 — CID 14052601

IUPAC4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(=O)cc(-c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C20H18O4/c1-20(2,3)14-8-9-15-16(21)11-17(24-18(15)10-14)12-4-6-13(7-5-12)19(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyCKWOXWWWSUQJRD-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.46
Rot. Bonds2

About 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid

4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid (PubChem CID 14052601) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
PubChem CID14052601
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
SMILESCC(C)(C)c1ccc2c(=O)cc(-c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C20H18O4/c1-20(2,3)14-8-9-15-16(21)11-17(24-18(15)10-14)12-4-6-13(7-5-12)19(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyCKWOXWWWSUQJRD-UHFFFAOYSA-N
XLogP4.46
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(7-methyl-4-oxochromen-2-yl)benzoic acid
CID 82043714
7-hydroxy-2-(4-methylphenyl)chromen-4-one
CID 10848398
2-(4-acetylphenyl)chromen-4-one
CID 66553887
2-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-7-hydroxychromen-4-one
CID 12990389
2-methyl-4-oxochromene-7-carboxylic acid
CID 166609828
7-hydroxy-2-phenylchromen-4-one
CID 5281894
4-(5-amino-4-oxochromen-2-yl)benzoic acid
CID 10636519
3-(7-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043724
N-[2-(4-tert-butylphenyl)-4-oxochromen-6-yl]pyridine-4-carboxamide
CID 27532214
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720

Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid (CID 14052601) is 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid is CC(C)(C)c1ccc2c(=O)cc(-c3ccc(C(=O)O)cc3)oc2c1.
What is the InChIKey of 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid?
The InChIKey is CKWOXWWWSUQJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-20(2,3)14-8-9-15-16(21)11-17(24-18(15)10-14)12-4-6-13(7-5-12)19(22)23/h4-11H,1-3H3,(H,22,23).
What are the key properties of 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid?
4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 14052601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).