8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one

C24H22O6 — CID 66645164

IUPAC8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
SMILESCOc1ccc(COc2cc3oc(=O)c4cc(CCO)ccc4c3cc2OC)cc1
InChIInChI=1S/C24H22O6/c1-27-17-6-3-16(4-7-17)14-29-23-13-21-19(12-22(23)28-2)18-8-5-15(9-10-25)11-20(18)24(26)30-21/h3-8,11-13,25H,9-10,14H2,1-2H3
InChIKeyICRRMRXAISPJBG-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.08
Rot. Bonds7

About 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one

8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one (PubChem CID 66645164) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
PubChem CID66645164
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
SMILESCOc1ccc(COc2cc3oc(=O)c4cc(CCO)ccc4c3cc2OC)cc1
InChIInChI=1S/C24H22O6/c1-27-17-6-3-16(4-7-17)14-29-23-13-21-19(12-22(23)28-2)18-8-5-15(9-10-25)11-20(18)24(26)30-21/h3-8,11-13,25H,9-10,14H2,1-2H3
InChIKeyICRRMRXAISPJBG-UHFFFAOYSA-N
XLogP4.08
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
The IUPAC name of 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one (CID 66645164) is 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
The canonical SMILES for 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one is COc1ccc(COc2cc3oc(=O)c4cc(CCO)ccc4c3cc2OC)cc1.
What is the InChIKey of 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
The InChIKey is ICRRMRXAISPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-27-17-6-3-16(4-7-17)14-29-23-13-21-19(12-22(23)28-2)18-8-5-15(9-10-25)11-20(18)24(26)30-21/h3-8,11-13,25H,9-10,14H2,1-2H3.
What are the key properties of 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one?
8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one has a molecular weight of 406.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethyl)-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 66645164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).