[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate

C36H36O6 — CID 123547259

IUPAC[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(COC(=O)CCC(=O)C(C)C)c(C)c4ccccc4c3O2)cc1
InChIInChI=1S/C36H36O6/c1-23(2)33(37)18-19-34(38)41-22-32-24(3)29-8-6-7-9-30(29)35-31(32)20-21-36(42-35,25-10-14-27(39-4)15-11-25)26-12-16-28(40-5)17-13-26/h6-17,20-21,23H,18-19,22H2,1-5H3
InChIKeyVJUJPWGYBYUMSC-UHFFFAOYSA-N
MW564.68 g/mol
LogP7.56
Rot. Bonds10

About [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate

[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate (PubChem CID 123547259) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate
PubChem CID123547259
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(COC(=O)CCC(=O)C(C)C)c(C)c4ccccc4c3O2)cc1
InChIInChI=1S/C36H36O6/c1-23(2)33(37)18-19-34(38)41-22-32-24(3)29-8-6-7-9-30(29)35-31(32)20-21-36(42-35,25-10-14-27(39-4)15-11-25)26-12-16-28(40-5)17-13-26/h6-17,20-21,23H,18-19,22H2,1-5H3
InChIKeyVJUJPWGYBYUMSC-UHFFFAOYSA-N
XLogP7.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecanoate;[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl dodecanoate;methane
CID 158417286
4,4,17,17-tetrakis(4-methoxyphenyl)-3,18-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8,10,12,15-heptaene
CID 4316919
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328
[2,2-bis(4-methoxyphenyl)-5-phenylsulfanylbenzo[h]chromen-6-yl] acetate
CID 15508794
5,5-bis(4-methoxyphenyl)-6,22-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-one
CID 15451135
4-O-[2-[2,2-bis(4-methoxyphenyl)-6-phenylbenzo[h]chromene-5-carbonyl]oxyethyl] 1-O-[2-[3-[[dimethyl(propyl)silyl]oxy-dimethylsilyl]propoxy]ethyl] butanedioate
CID 58309308
10,10-bis(4-methoxyphenyl)-4,11-dioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7(12),8,13,15-hexaen-5-one
CID 15508915
2-[[5,5-bis(4-methoxyphenyl)-21-methyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-yl]oxy]ethyl carbonochloridate
CID 89282920
methyl 7-methoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 70189268
methyl 2-(4-methoxyphenyl)-6-(2-methylprop-2-enoyloxy)-2-phenylbenzo[h]chromene-5-carboxylate
CID 102424347
methyl 4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]benzoate
CID 168851900

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate?
The IUPAC name of [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate (CID 123547259) is [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate.
What is the SMILES notation for [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate?
The canonical SMILES for [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c(COC(=O)CCC(=O)C(C)C)c(C)c4ccccc4c3O2)cc1.
What is the InChIKey of [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate?
The InChIKey is VJUJPWGYBYUMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O6/c1-23(2)33(37)18-19-34(38)41-22-32-24(3)29-8-6-7-9-30(29)35-31(32)20-21-36(42-35,25-10-14-27(39-4)15-11-25)26-12-16-28(40-5)17-13-26/h6-17,20-21,23H,18-19,22H2,1-5H3.
What are the key properties of [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate?
[2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate has a molecular weight of 564.68 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(4-methoxyphenyl)-6-methylbenzo[h]chromen-5-yl]methyl 5-methyl-4-oxohexanoate is sourced from PubChem (CID 123547259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).