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

C33H42O5 — CID 15484321

IUPAC[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C33H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)38-28-21-18-26(19-22-28)30-25-37-31-24-27(34)20-23-29(31)33(30)36/h9-10,18-25,34H,2-8,11-17H2,1H3/b10-9-
InChIKeyBESDLUCQLXBDRL-KTKRTIGZSA-N
MW518.69 g/mol
LogP9.11
Rot. Bonds17

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

[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate (PubChem CID 15484321) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
PubChem CID15484321
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChIInChI=1S/C33H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)38-28-21-18-26(19-22-28)30-25-37-31-24-27(34)20-23-29(31)33(30)36/h9-10,18-25,34H,2-8,11-17H2,1H3/b10-9-
InChIKeyBESDLUCQLXBDRL-KTKRTIGZSA-N
XLogP9.11
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one
CID 59243640
[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54581075
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
CID 71572195
[4-[4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl]phenyl] hexanoate
CID 25156641
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923

Frequently Asked Questions

What is the IUPAC name of [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate?
The IUPAC name of [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate (CID 15484321) is [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate?
The canonical SMILES for [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1.
What is the InChIKey of [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate?
The InChIKey is BESDLUCQLXBDRL-KTKRTIGZSA-N. The full InChI is InChI=1S/C33H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(35)38-28-21-18-26(19-22-28)30-25-37-31-24-27(34)20-23-29(31)33(30)36/h9-10,18-25,34H,2-8,11-17H2,1H3/b10-9-.
What are the key properties of [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate?
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate has a molecular weight of 518.69 g/mol, XLogP of 9.11, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 15484321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).