2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one

C27H31NO4 — CID 20999579

IUPAC2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)N3CCCC3)c(=O)c2cc1C
InChIInChI=1S/C27H31NO4/c1-17-14-21-22(15-18(17)2)32-25(19-8-10-20(11-9-19)27(3,4)5)26(24(21)30)31-16-23(29)28-12-6-7-13-28/h8-11,14-15H,6-7,12-13,16H2,1-5H3
InChIKeyNQKLNXFPYDEXOR-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.38
Rot. Bonds4

About 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one

2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one (PubChem CID 20999579) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
PubChem CID20999579
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)N3CCCC3)c(=O)c2cc1C
InChIInChI=1S/C27H31NO4/c1-17-14-21-22(15-18(17)2)32-25(19-8-10-20(11-9-19)27(3,4)5)26(24(21)30)31-16-23(29)28-12-6-7-13-28/h8-11,14-15H,6-7,12-13,16H2,1-5H3
InChIKeyNQKLNXFPYDEXOR-UHFFFAOYSA-N
XLogP5.38
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
CID 21001140
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-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999810
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999891
2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 1409416
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 20999908

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one (CID 20999579) is 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one is Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)N3CCCC3)c(=O)c2cc1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one?
The InChIKey is NQKLNXFPYDEXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-17-14-21-22(15-18(17)2)32-25(19-8-10-20(11-9-19)27(3,4)5)26(24(21)30)31-16-23(29)28-12-6-7-13-28/h8-11,14-15H,6-7,12-13,16H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one?
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one has a molecular weight of 433.55 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one is sourced from PubChem (CID 20999579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).