[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate

C34H44O6 — CID 102295429

IUPAC[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(O)c3)coc2c1
InChIInChI=1S/C34H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)40-27-20-21-28-32(24-27)39-25-29(34(28)37)26-19-22-31(38-2)30(35)23-26/h10-11,19-25,35H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyCQDLKTSHZVFTBN-KHPPLWFESA-N
MW548.72 g/mol
LogP9.12
Rot. Bonds18

About [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate

[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate (PubChem CID 102295429) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
PubChem CID102295429
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(O)c3)coc2c1
InChIInChI=1S/C34H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)40-27-20-21-28-32(24-27)39-25-29(34(28)37)26-19-22-31(38-2)30(35)23-26/h10-11,19-25,35H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyCQDLKTSHZVFTBN-KHPPLWFESA-N
XLogP9.12
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54581075
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
[4-[3,5-dihydroxy-7-[(Z)-octadec-9-enoyl]oxy-4-oxochromen-2-yl]-2-[(Z)-octadec-9-enoyl]oxyphenyl] (Z)-octadec-9-enoate
CID 132548559
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 2074786
1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one
CID 59243640
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate?
The IUPAC name of [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate (CID 102295429) is [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(OC)c(O)c3)coc2c1.
What is the InChIKey of [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate?
The InChIKey is CQDLKTSHZVFTBN-KHPPLWFESA-N. The full InChI is InChI=1S/C34H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)40-27-20-21-28-32(24-27)39-25-29(34(28)37)26-19-22-31(38-2)30(35)23-26/h10-11,19-25,35H,3-9,12-18H2,1-2H3/b11-10-.
What are the key properties of [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate?
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate has a molecular weight of 548.72 g/mol, XLogP of 9.12, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 102295429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).