7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one

C44H44O8 — CID 153454840

IUPAC7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
SMILESC=COCOC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C44H44O8/c1-4-30-13-7-9-17-37(30)39-25-32-19-21-35(27-41(32)51-43(39)45)48-23-11-15-34(50-29-47-6-3)16-12-24-49-36-22-20-33-26-40(44(46)52-42(33)28-36)38-18-10-8-14-31(38)5-2/h6-10,13-14,17-22,25-28,34H,3-5,11-12,15-16,23-24,29H2,1-2H3
InChIKeyGFVUGIMAWDRKFN-UHFFFAOYSA-N
MW700.83 g/mol
LogP9.88
Rot. Bonds18

About 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one

7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one (PubChem CID 153454840) has the molecular formula C44H44O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
PubChem CID153454840
Molecular FormulaC44H44O8
Molecular Weight700.83 g/mol
Exact Mass700.30
IUPAC Name7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
SMILESC=COCOC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C44H44O8/c1-4-30-13-7-9-17-37(30)39-25-32-19-21-35(27-41(32)51-43(39)45)48-23-11-15-34(50-29-47-6-3)16-12-24-49-36-22-20-33-26-40(44(46)52-42(33)28-36)38-18-10-8-14-31(38)5-2/h6-10,13-14,17-22,25-28,34H,3-5,11-12,15-16,23-24,29H2,1-2H3
InChIKeyGFVUGIMAWDRKFN-UHFFFAOYSA-N
XLogP9.88
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153454792
7-[8-[dimethoxy(methyl)silyl]octoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153306007
3-(2-ethylphenyl)-7-[6-[[6-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyhexyl-methoxy-methylsilyl]oxy-methoxy-methylsilyl]hexoxy]chromen-2-one
CID 153305926
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
7-ethenoxy-3-(2-ethyl-5-propan-2-ylphenyl)chromen-2-one
CID 166685978
[5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 146412119
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786

Frequently Asked Questions

What is the IUPAC name of 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one?
The IUPAC name of 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one (CID 153454840) is 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one.
What is the SMILES notation for 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one?
The canonical SMILES for 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one is C=COCOC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1.
What is the InChIKey of 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one?
The InChIKey is GFVUGIMAWDRKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O8/c1-4-30-13-7-9-17-37(30)39-25-32-19-21-35(27-41(32)51-43(39)45)48-23-11-15-34(50-29-47-6-3)16-12-24-49-36-22-20-33-26-40(44(46)52-42(33)28-36)38-18-10-8-14-31(38)5-2/h6-10,13-14,17-22,25-28,34H,3-5,11-12,15-16,23-24,29H2,1-2H3.
What are the key properties of 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one?
7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one has a molecular weight of 700.83 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one is sourced from PubChem (CID 153454840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).