2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one

C28H27ClO3 — CID 20999553

IUPAC2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCc3cccc(Cl)c3)c(=O)c2cc1C
InChIInChI=1S/C28H27ClO3/c1-17-13-23-24(14-18(17)2)32-26(20-9-11-21(12-10-20)28(3,4)5)27(25(23)30)31-16-19-7-6-8-22(29)15-19/h6-15H,16H2,1-5H3
InChIKeyXDGZMXVVBANQGQ-UHFFFAOYSA-N
MW446.97 g/mol
LogP7.61
Rot. Bonds4

About 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one

2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one (PubChem CID 20999553) has the molecular formula C28H27ClO3 and a molecular weight of 446.97 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
PubChem CID20999553
Molecular FormulaC28H27ClO3
Molecular Weight446.97 g/mol
Exact Mass446.16
IUPAC Name2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCc3cccc(Cl)c3)c(=O)c2cc1C
InChIInChI=1S/C28H27ClO3/c1-17-13-23-24(14-18(17)2)32-26(20-9-11-21(12-10-20)28(3,4)5)27(25(23)30)31-16-19-7-6-8-22(29)15-19/h6-15H,16H2,1-5H3
InChIKeyXDGZMXVVBANQGQ-UHFFFAOYSA-N
XLogP7.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methoxy]-2-(4-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999766
3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999859
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
CID 20999551
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7732418
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
6,8-dichloro-3-[(3-chlorophenyl)methoxy]-2-(4-methylphenyl)chromen-4-one
CID 21001716
2-(2-chlorophenyl)-6,7-dimethyl-3-[(3-methylphenyl)methoxy]chromen-4-one
CID 7742670
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
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)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one (CID 20999553) is 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one is Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCc3cccc(Cl)c3)c(=O)c2cc1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one?
The InChIKey is XDGZMXVVBANQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClO3/c1-17-13-23-24(14-18(17)2)32-26(20-9-11-21(12-10-20)28(3,4)5)27(25(23)30)31-16-19-7-6-8-22(29)15-19/h6-15H,16H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one?
2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one has a molecular weight of 446.97 g/mol, XLogP of 7.61, 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)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one is sourced from PubChem (CID 20999553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).