methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate

C31H26O5 — CID 18916132

IUPACmethyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(=O)C(C)C)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C31H26O5/c1-20(2)29(32)35-28-24-17-11-10-16-23(24)27-25(26(28)30(33)34-3)18-19-31(36-27,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-20H,1-3H3
InChIKeyKBVHANHDXQZCKI-UHFFFAOYSA-N
MW478.54 g/mol
LogP6.54
Rot. Bonds5

About methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate

methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate (PubChem CID 18916132) has the molecular formula C31H26O5 and a molecular weight of 478.54 g/mol. Its IUPAC name is methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
PubChem CID18916132
Molecular FormulaC31H26O5
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Namemethyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1OC(=O)C(C)C)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C31H26O5/c1-20(2)29(32)35-28-24-17-11-10-16-23(24)27-25(26(28)30(33)34-3)18-19-31(36-27,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-20H,1-3H3
InChIKeyKBVHANHDXQZCKI-UHFFFAOYSA-N
XLogP6.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate (CID 18916132) is methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1OC(=O)C(C)C)OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate?
The InChIKey is KBVHANHDXQZCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O5/c1-20(2)29(32)35-28-24-17-11-10-16-23(24)27-25(26(28)30(33)34-3)18-19-31(36-27,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-20H,1-3H3.
What are the key properties of methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate?
methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate has a molecular weight of 478.54 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 18916132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).