2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate

C23H23O5- — CID 7732418

IUPAC2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)[O-])c(=O)c2cc1C
InChIInChI=1S/C23H24O5/c1-13-10-17-18(11-14(13)2)28-21(22(20(17)26)27-12-19(24)25)15-6-8-16(9-7-15)23(3,4)5/h6-11H,12H2,1-5H3,(H,24,25)/p-1
InChIKeyDXXKDDUBHBRHPZ-UHFFFAOYSA-M
MW379.43 g/mol
LogP3.50
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate

2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate (PubChem CID 7732418) has the molecular formula C23H23O5- and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
PubChem CID7732418
Molecular FormulaC23H23O5-
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)[O-])c(=O)c2cc1C
InChIInChI=1S/C23H24O5/c1-13-10-17-18(11-14(13)2)28-21(22(20(17)26)27-12-19(24)25)15-6-8-16(9-7-15)23(3,4)5/h6-11H,12H2,1-5H3,(H,24,25)/p-1
InChIKeyDXXKDDUBHBRHPZ-UHFFFAOYSA-M
XLogP3.50
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
CID 20999579
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 20999595
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
CID 20999551
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999553
2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
CID 21001140
2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate (CID 7732418) is 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate is Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)[O-])c(=O)c2cc1C.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate?
The InChIKey is DXXKDDUBHBRHPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24O5/c1-13-10-17-18(11-14(13)2)28-21(22(20(17)26)27-12-19(24)25)15-6-8-16(9-7-15)23(3,4)5/h6-11H,12H2,1-5H3,(H,24,25)/p-1.
What are the key properties of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate?
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate has a molecular weight of 379.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate is sourced from PubChem (CID 7732418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).