4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate

C47H41O9- — CID 140735034

About 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate

4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate (PubChem CID 140735034) has the molecular formula C47H41O9- and a molecular weight of 749.84 g/mol. Its IUPAC name is 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate
• PubChem CID: 140735034
• Molecular Formula: C47H41O9-
• Molecular Weight: 749.84 g/mol
• Exact Mass: 749.28
• IUPAC Name: 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate
• SMILES: COc1ccc(C(OCc2ccc3c(c2)OCc2cc(OCc4cccc(COC(=O)CCC(=O)[O-])c4)ccc2-3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H42O9/c1-51-39-16-12-37(13-17-39)47(36-9-4-3-5-10-36,38-14-18-40(52-2)19-15-38)56-30-34-11-21-43-42-22-20-41(27-35(42)31-54-44(43)26-34)53-28-32-7-6-8-33(25-32)29-55-46(50)24-23-45(48)49/h3-22,25-27H,23-24,28-31H2,1-2H3,(H,48,49)/p-1
• InChIKey: WLWGEUNYSFPJSL-UHFFFAOYSA-M
• XLogP: 7.92
• TPSA: 112.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate?

The IUPAC name of 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate (CID 140735034) is 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate.

What is the SMILES notation for 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate?

The canonical SMILES for 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate is COc1ccc(C(OCc2ccc3c(c2)OCc2cc(OCc4cccc(COC(=O)CCC(=O)[O-])c4)ccc2-3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate?

The InChIKey is WLWGEUNYSFPJSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H42O9/c1-51-39-16-12-37(13-17-39)47(36-9-4-3-5-10-36,38-14-18-40(52-2)19-15-38)56-30-34-11-21-43-42-22-20-41(27-35(42)31-54-44(43)26-34)53-28-32-7-6-8-33(25-32)29-55-46(50)24-23-45(48)49/h3-22,25-27H,23-24,28-31H2,1-2H3,(H,48,49)/p-1.

What are the key properties of 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate?

4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate has a molecular weight of 749.84 g/mol, XLogP of 7.92, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6H-benzo[c]chromen-8-yl]oxymethyl]phenyl]methoxy]-4-oxobutanoate is sourced from PubChem (CID 140735034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).