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

C29H27ClO5 — CID 21001172

IUPACmethyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C29H27ClO5/c1-17-14-24-22(15-23(17)30)25(31)27(34-16-18-6-8-20(9-7-18)28(32)33-5)26(35-24)19-10-12-21(13-11-19)29(2,3)4/h6-15H,16H2,1-5H3
InChIKeyHTMGBWKXTXNFFI-UHFFFAOYSA-N
MW490.98 g/mol
LogP7.08
Rot. Bonds5

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

methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate (PubChem CID 21001172) has the molecular formula C29H27ClO5 and a molecular weight of 490.98 g/mol. Its IUPAC name is methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
PubChem CID21001172
Molecular FormulaC29H27ClO5
Molecular Weight490.98 g/mol
Exact Mass490.15
IUPAC Namemethyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C29H27ClO5/c1-17-14-24-22(15-23(17)30)25(31)27(34-16-18-6-8-20(9-7-18)28(32)33-5)26(35-24)19-10-12-21(13-11-19)29(2,3)4/h6-15H,16H2,1-5H3
InChIKeyHTMGBWKXTXNFFI-UHFFFAOYSA-N
XLogP7.08
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate with MolForge

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Related Compounds

[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001539
6-chloro-3-[(4-chlorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 7747603
2-(4-tert-butylphenyl)-3-[(3-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999553
2-(4-chlorophenyl)-3-[(4-chlorophenyl)methoxy]-6,7-dimethylchromen-4-one
CID 20999721
2-(4-tert-butylphenyl)-6-chloro-7-methyl-3-(2-morpholin-4-yl-2-oxoethoxy)chromen-4-one
CID 21001140
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7732418
ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001065
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
6-chloro-3-methoxy-7-methyl-2-(4-methylphenyl)chromen-4-one
CID 7747630
[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl] benzoate
CID 21001587
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate (CID 21001172) is methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2c(-c3ccc(C(C)(C)C)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate?
The InChIKey is HTMGBWKXTXNFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClO5/c1-17-14-24-22(15-23(17)30)25(31)27(34-16-18-6-8-20(9-7-18)28(32)33-5)26(35-24)19-10-12-21(13-11-19)29(2,3)4/h6-15H,16H2,1-5H3.
What are the key properties of methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate?
methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate has a molecular weight of 490.98 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-tert-butylphenyl)-6-chloro-7-methyl-4-oxochromen-3-yl]oxymethyl]benzoate is sourced from PubChem (CID 21001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).