[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate

C50H54O10 — CID 153454812

IUPAC[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCCCCC(O)COC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C50H54O10/c1-4-34-15-7-9-20-42(34)44-29-36-22-24-40(31-46(36)59-49(44)53)55-27-13-18-39(58-33-38(51)17-11-12-26-57-48(52)6-3)19-14-28-56-41-25-23-37-30-45(50(54)60-47(37)32-41)43-21-10-8-16-35(43)5-2/h6-10,15-16,20-25,29-32,38-39,51H,3-5,11-14,17-19,26-28,33H2,1-2H3
InChIKeyOWUYUIXTSWPNPO-UHFFFAOYSA-N
MW814.97 g/mol
LogP10.02
Rot. Bonds23

About [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate

[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate (PubChem CID 153454812) has the molecular formula C50H54O10 and a molecular weight of 814.97 g/mol. Its IUPAC name is [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate.

Molecular Properties

Compound Name[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
PubChem CID153454812
Molecular FormulaC50H54O10
Molecular Weight814.97 g/mol
Exact Mass814.37
IUPAC Name[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCCCCC(O)COC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C50H54O10/c1-4-34-15-7-9-20-42(34)44-29-36-22-24-40(31-46(36)59-49(44)53)55-27-13-18-39(58-33-38(51)17-11-12-26-57-48(52)6-3)19-14-28-56-41-25-23-37-30-45(50(54)60-47(37)32-41)43-21-10-8-16-35(43)5-2/h6-10,15-16,20-25,29-32,38-39,51H,3-5,11-14,17-19,26-28,33H2,1-2H3
InChIKeyOWUYUIXTSWPNPO-UHFFFAOYSA-N
XLogP10.02
TPSA134.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153454840
[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
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
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[5-hydroxy-6-(2-oxo-3-phenylchromen-7-yl)oxyhexyl] prop-2-enoate;7-hydroxy-3-phenylchromen-2-one;4-(oxiran-2-yl)butyl prop-2-enoate
CID 158810855
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
[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
[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
CID 90188860
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096

Frequently Asked Questions

What is the IUPAC name of [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate?
The IUPAC name of [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate (CID 153454812) is [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate.
What is the SMILES notation for [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate?
The canonical SMILES for [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate is C=CC(=O)OCCCCC(O)COC(CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1.
What is the InChIKey of [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate?
The InChIKey is OWUYUIXTSWPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O10/c1-4-34-15-7-9-20-42(34)44-29-36-22-24-40(31-46(36)59-49(44)53)55-27-13-18-39(58-33-38(51)17-11-12-26-57-48(52)6-3)19-14-28-56-41-25-23-37-30-45(50(54)60-47(37)32-41)43-21-10-8-16-35(43)5-2/h6-10,15-16,20-25,29-32,38-39,51H,3-5,11-14,17-19,26-28,33H2,1-2H3.
What are the key properties of [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate?
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate has a molecular weight of 814.97 g/mol, XLogP of 10.02, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate is sourced from PubChem (CID 153454812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).