[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

C48H48O12 — CID 158810855

IUPAC[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
SMILESC=CC(=O)OCCCCC(O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1.C=CC(=O)OCCCCC1CO1.O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIInChI=1S/C24H24O6.C15H10O3.C9H14O3/c1-2-23(26)28-13-7-6-10-19(25)16-29-20-12-11-18-14-21(17-8-4-3-5-9-17)24(27)30-22(18)15-20;16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12;1-2-9(10)11-6-4-3-5-8-7-12-8/h2-5,8-9,11-12,14-15,19,25H,1,6-7,10,13,16H2;1-9,16H;2,8H,1,3-7H2
InChIKeyIUQZWZHUMHIZBC-UHFFFAOYSA-N
MW816.90 g/mol
LogP8.55
Rot. Bonds17

About [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

[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 (PubChem CID 158810855) has the molecular formula C48H48O12 and a molecular weight of 816.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158810855
Molecular FormulaC48H48O12
Molecular Weight816.90 g/mol
Exact Mass816.31
IUPAC Name[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
SMILESC=CC(=O)OCCCCC(O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1.C=CC(=O)OCCCCC1CO1.O=c1oc2cc(O)ccc2cc1-c1ccccc1
InChIInChI=1S/C24H24O6.C15H10O3.C9H14O3/c1-2-23(26)28-13-7-6-10-19(25)16-29-20-12-11-18-14-21(17-8-4-3-5-9-17)24(27)30-22(18)15-20;16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12;1-2-9(10)11-6-4-3-5-8-7-12-8/h2-5,8-9,11-12,14-15,19,25H,1,6-7,10,13,16H2;1-9,16H;2,8H,1,3-7H2
InChIKeyIUQZWZHUMHIZBC-UHFFFAOYSA-N
XLogP8.55
TPSA175.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
[4,5-dihydroxy-8-(2-oxo-3-phenylchromen-7-yl)oxyoctyl] prop-2-enoate;7-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrothiochromen-2-one;7-(2-hydroxy-5-oxohept-6-enoxy)-3-phenyl-4a,8a-dihydrochromen-2-one
CID 161442116
6-[2-hydroxy-3-(2-oxo-3-phenylchromen-6-yl)oxypropoxy]-3-phenylchromen-2-one
CID 146412107
[6-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-5-hydroxyhexyl] 2-methylprop-2-enoate
CID 146412134
[2-hydroxy-4-(2-oxochromen-7-yl)oxybutyl] prop-2-enoate
CID 90188860
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
CID 44963468
7-[4-hydroxy-7-(2-oxo-3-phenylchromen-7-yl)heptyl]-3-phenylchromen-2-one
CID 153454846
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
CID 126606432
4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate
CID 151563868

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCC(O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1.C=CC(=O)OCCCCC1CO1.O=c1oc2cc(O)ccc2cc1-c1ccccc1.
What is the InChIKey of [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?
The InChIKey is IUQZWZHUMHIZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O6.C15H10O3.C9H14O3/c1-2-23(26)28-13-7-6-10-19(25)16-29-20-12-11-18-14-21(17-8-4-3-5-9-17)24(27)30-22(18)15-20;16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12;1-2-9(10)11-6-4-3-5-8-7-12-8/h2-5,8-9,11-12,14-15,19,25H,1,6-7,10,13,16H2;1-9,16H;2,8H,1,3-7H2.
What are the key properties of [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?
[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 has a molecular weight of 816.90 g/mol, XLogP of 8.55, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158810855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).