1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate

C53H60O9 — CID 153454794

IUPAC1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
InChIInChI=1S/C53H60O9/c1-6-11-13-15-36-17-23-45(38(8-3)29-36)47-31-40-19-21-43(33-49(40)61-52(47)55)57-27-25-42(59-35-60-51(54)10-5)26-28-58-44-22-20-41-32-48(53(56)62-50(41)34-44)46-24-18-37(16-14-12-7-2)30-39(46)9-4/h10,17-24,29-34,42H,5-9,11-16,25-28,35H2,1-4H3
InChIKeyKHLZWWDUXUHDAR-UHFFFAOYSA-N
MW841.05 g/mol
LogP12.13
Rot. Bonds24

About 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate

1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate (PubChem CID 153454794) has the molecular formula C53H60O9 and a molecular weight of 841.05 g/mol. Its IUPAC name is 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate.

Molecular Properties

Compound Name1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
PubChem CID153454794
Molecular FormulaC53H60O9
Molecular Weight841.05 g/mol
Exact Mass840.42
IUPAC Name1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
SMILESC=CC(=O)OCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
InChIInChI=1S/C53H60O9/c1-6-11-13-15-36-17-23-45(38(8-3)29-36)47-31-40-19-21-43(33-49(40)61-52(47)55)57-27-25-42(59-35-60-51(54)10-5)26-28-58-44-22-20-41-32-48(53(56)62-50(41)34-44)46-24-18-37(16-14-12-7-2)30-39(46)9-4/h10,17-24,29-34,42H,5-9,11-16,25-28,35H2,1-4H3
InChIKeyKHLZWWDUXUHDAR-UHFFFAOYSA-N
XLogP12.13
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.05
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate with MolForge

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Related Compounds

12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[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
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[3-(2,4-diethylphenyl)-2-sulfanylidenechromen-7-yl]oxymethyl prop-2-enoate
CID 140898533
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633
7-[4-(ethenoxymethoxy)-7-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxyheptoxy]-3-(2-ethylphenyl)chromen-2-one
CID 153454840
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate?
The IUPAC name of 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate (CID 153454794) is 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate.
What is the SMILES notation for 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate?
The canonical SMILES for 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate is C=CC(=O)OCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1.
What is the InChIKey of 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate?
The InChIKey is KHLZWWDUXUHDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60O9/c1-6-11-13-15-36-17-23-45(38(8-3)29-36)47-31-40-19-21-43(33-49(40)61-52(47)55)57-27-25-42(59-35-60-51(54)10-5)26-28-58-44-22-20-41-32-48(53(56)62-50(41)34-44)46-24-18-37(16-14-12-7-2)30-39(46)9-4/h10,17-24,29-34,42H,5-9,11-16,25-28,35H2,1-4H3.
What are the key properties of 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate?
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate has a molecular weight of 841.05 g/mol, XLogP of 12.13, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate is sourced from PubChem (CID 153454794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).