methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate

C31H28O6 — CID 67813915

IUPACmethyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCCOc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C31H28O6/c1-5-36-29-25-9-7-6-8-24(25)28-26(27(29)30(32)35-4)18-19-31(37-28,20-10-14-22(33-2)15-11-20)21-12-16-23(34-3)17-13-21/h6-19H,5H2,1-4H3
InChIKeyYHSHSLJMBDEFCN-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.39
Rot. Bonds7

About methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate

methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 67813915) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
PubChem CID67813915
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Namemethyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCCOc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2
InChIInChI=1S/C31H28O6/c1-5-36-29-25-9-7-6-8-24(25)28-26(27(29)30(32)35-4)18-19-31(37-28,20-10-14-22(33-2)15-11-20)21-12-16-23(34-3)17-13-21/h6-19H,5H2,1-4H3
InChIKeyYHSHSLJMBDEFCN-UHFFFAOYSA-N
XLogP6.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate (CID 67813915) is methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate is CCOc1c(C(=O)OC)c2c(c3ccccc13)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C2.
What is the InChIKey of methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is YHSHSLJMBDEFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c1-5-36-29-25-9-7-6-8-24(25)28-26(27(29)30(32)35-4)18-19-31(37-28,20-10-14-22(33-2)15-11-20)21-12-16-23(34-3)17-13-21/h6-19H,5H2,1-4H3.
What are the key properties of methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate?
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 67813915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).