2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one

C32H30O3 — CID 20999551

IUPAC2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCc3cccc4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H30O3/c1-20-17-27-28(18-21(20)2)35-30(23-13-15-25(16-14-23)32(3,4)5)31(29(27)33)34-19-24-11-8-10-22-9-6-7-12-26(22)24/h6-18H,19H2,1-5H3
InChIKeyHITBEYCCTGOXQD-UHFFFAOYSA-N
MW462.59 g/mol
LogP8.11
Rot. Bonds4

About 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one

2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one (PubChem CID 20999551) has the molecular formula C32H30O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
PubChem CID20999551
Molecular FormulaC32H30O3
Molecular Weight462.59 g/mol
Exact Mass462.22
IUPAC Name2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCc3cccc4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H30O3/c1-20-17-27-28(18-21(20)2)35-30(23-13-15-25(16-14-23)32(3,4)5)31(29(27)33)34-19-24-11-8-10-22-9-6-7-12-26(22)24/h6-18H,19H2,1-5H3
InChIKeyHITBEYCCTGOXQD-UHFFFAOYSA-N
XLogP8.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-(4-methoxyphenyl)-7-methyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
CID 21001350
2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999553
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7732418
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
CID 20999579
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
3-[(3-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999766
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetic acid
CID 7742761
6-chloro-3-[(2-fluorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 7746679
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 20999595
3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999859
6-chloro-3-[(4-chlorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 7747603

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one (CID 20999551) is 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one is Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCc3cccc4ccccc34)c(=O)c2cc1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one?
The InChIKey is HITBEYCCTGOXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O3/c1-20-17-27-28(18-21(20)2)35-30(23-13-15-25(16-14-23)32(3,4)5)31(29(27)33)34-19-24-11-8-10-22-9-6-7-12-26(22)24/h6-18H,19H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one?
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one has a molecular weight of 462.59 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one is sourced from PubChem (CID 20999551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).