methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate

C36H32O6 — CID 68750612

IUPACmethyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1-c1ccc(OC)cc1)OCC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C2
InChIInChI=1S/C36H32O6/c1-38-26-15-9-23(10-16-26)32-29-7-5-6-8-30(29)34-31(33(32)35(37)41-4)21-36(22-42-34,24-11-17-27(39-2)18-12-24)25-13-19-28(40-3)20-14-25/h5-20H,21-22H2,1-4H3
InChIKeyQBQDMZGGPDHFHQ-UHFFFAOYSA-N
MW560.65 g/mol
LogP7.24
Rot. Bonds7

About methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate

methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate (PubChem CID 68750612) has the molecular formula C36H32O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate
PubChem CID68750612
Molecular FormulaC36H32O6
Molecular Weight560.65 g/mol
Exact Mass560.22
IUPAC Namemethyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1-c1ccc(OC)cc1)OCC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C2
InChIInChI=1S/C36H32O6/c1-38-26-15-9-23(10-16-26)32-29-7-5-6-8-30(29)34-31(33(32)35(37)41-4)21-36(22-42-34,24-11-17-27(39-2)18-12-24)25-13-19-28(40-3)20-14-25/h5-20H,21-22H2,1-4H3
InChIKeyQBQDMZGGPDHFHQ-UHFFFAOYSA-N
XLogP7.24
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate (CID 68750612) is methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate is COC(=O)c1c2c(c3ccccc3c1-c1ccc(OC)cc1)OCC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C2.
What is the InChIKey of methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate?
The InChIKey is QBQDMZGGPDHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O6/c1-38-26-15-9-23(10-16-26)32-29-7-5-6-8-30(29)34-31(33(32)35(37)41-4)21-36(22-42-34,24-11-17-27(39-2)18-12-24)25-13-19-28(40-3)20-14-25/h5-20H,21-22H2,1-4H3.
What are the key properties of methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate?
methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,6-tris(4-methoxyphenyl)-2,4-dihydrobenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 68750612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).