[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate

C29H27ClO6 — CID 21001539

IUPAC[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C29H27ClO6/c1-16-13-23-20(15-21(16)30)25(31)27(26(35-23)17-7-10-19(11-8-17)29(2,3)4)36-28(32)18-9-12-22(33-5)24(14-18)34-6/h7-15H,1-6H3
InChIKeyIZZFNUUZYKUSAI-UHFFFAOYSA-N
MW506.98 g/mol
LogP6.96
Rot. Bonds5

About [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate

[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate (PubChem CID 21001539) has the molecular formula C29H27ClO6 and a molecular weight of 506.98 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
PubChem CID21001539
Molecular FormulaC29H27ClO6
Molecular Weight506.98 g/mol
Exact Mass506.15
IUPAC Name[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1OC
InChIInChI=1S/C29H27ClO6/c1-16-13-23-20(15-21(16)30)25(31)27(26(35-23)17-7-10-19(11-8-17)29(2,3)4)36-28(32)18-9-12-22(33-5)24(14-18)34-6/h7-15H,1-6H3
InChIKeyIZZFNUUZYKUSAI-UHFFFAOYSA-N
XLogP6.96
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
CID 21001172
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 20999830
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
CID 21001413
[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl] benzoate
CID 7742740
2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
CID 21001140
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 4-fluorobenzoate
CID 7732346
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7732418

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate (CID 21001539) is [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1OC.
What is the InChIKey of [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
The InChIKey is IZZFNUUZYKUSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClO6/c1-16-13-23-20(15-21(16)30)25(31)27(26(35-23)17-7-10-19(11-8-17)29(2,3)4)36-28(32)18-9-12-22(33-5)24(14-18)34-6/h7-15H,1-6H3.
What are the key properties of [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate?
[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate has a molecular weight of 506.98 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 21001539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).