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

C47H48O10 — CID 146412134

IUPAC[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(O)COC(COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C47H48O10/c1-5-31-13-7-9-16-39(31)41-23-33-18-20-36(25-43(33)56-46(41)50)54-28-38(53-27-35(48)15-11-12-22-52-45(49)30(3)4)29-55-37-21-19-34-24-42(47(51)57-44(34)26-37)40-17-10-8-14-32(40)6-2/h7-10,13-14,16-21,23-26,35,38,48H,3,5-6,11-12,15,22,27-29H2,1-2,4H3
InChIKeyKTGHKRYGGGFXHE-UHFFFAOYSA-N
MW772.89 g/mol
LogP8.85
Rot. Bonds19

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

[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate (PubChem CID 146412134) has the molecular formula C47H48O10 and a molecular weight of 772.89 g/mol. Its IUPAC name is [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
PubChem CID146412134
Molecular FormulaC47H48O10
Molecular Weight772.89 g/mol
Exact Mass772.32
IUPAC Name[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC(O)COC(COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1
InChIInChI=1S/C47H48O10/c1-5-31-13-7-9-16-39(31)41-23-33-18-20-36(25-43(33)56-46(41)50)54-28-38(53-27-35(48)15-11-12-22-52-45(49)30(3)4)29-55-37-21-19-34-24-42(47(51)57-44(34)26-37)40-17-10-8-14-32(40)6-2/h7-10,13-14,16-21,23-26,35,38,48H,3,5-6,11-12,15,22,27-29H2,1-2,4H3
InChIKeyKTGHKRYGGGFXHE-UHFFFAOYSA-N
XLogP8.85
TPSA134.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.89
LogP ≤ 58.85
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-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[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
[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
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153454840
7-[8-[dimethoxy(methyl)silyl]octoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153306007
[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
[6-[[2-(4-ethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-5-hydroxyhexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155238625
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-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
CID 154029952
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-tert-butyl-2,4-dimethylpentanoate
CID 155262467
[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

Frequently Asked Questions

What is the IUPAC name of [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate (CID 146412134) is [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC(O)COC(COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1)COc1ccc2cc(-c3ccccc3CC)c(=O)oc2c1.
What is the InChIKey of [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate?
The InChIKey is KTGHKRYGGGFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48O10/c1-5-31-13-7-9-16-39(31)41-23-33-18-20-36(25-43(33)56-46(41)50)54-28-38(53-27-35(48)15-11-12-22-52-45(49)30(3)4)29-55-37-21-19-34-24-42(47(51)57-44(34)26-37)40-17-10-8-14-32(40)6-2/h7-10,13-14,16-21,23-26,35,38,48H,3,5-6,11-12,15,22,27-29H2,1-2,4H3.
What are the key properties of [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate?
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate has a molecular weight of 772.89 g/mol, XLogP of 8.85, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146412134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).