[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate

C34H46O5 — CID 46887096

IUPAC[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1
InChIInChI=1S/C34H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(35)39-28-21-19-27(20-22-28)31-26-38-32-25-29(37-2)23-24-30(32)34(31)36/h19-26H,3-18H2,1-2H3
InChIKeyZCIXFIIYSSRFSY-UHFFFAOYSA-N
MW534.74 g/mol
LogP9.64
Rot. Bonds19

About [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate

[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate (PubChem CID 46887096) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate.

Molecular Properties

Compound Name[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
PubChem CID46887096
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1
InChIInChI=1S/C34H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(35)39-28-21-19-27(20-22-28)31-26-38-32-25-29(37-2)23-24-30(32)34(31)36/h19-26H,3-18H2,1-2H3
InChIKeyZCIXFIIYSSRFSY-UHFFFAOYSA-N
XLogP9.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
[4-(7-hydroxy-4-oxochromen-3-yl)phenyl] (Z)-octadec-9-enoate
CID 15484321
[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl] (Z)-octadec-9-enoate
CID 102295429
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[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
[3-[(4-methoxyphenyl)methyl]-4-oxochromen-7-yl] (10E,12Z)-octadeca-10,12-dienoate
CID 54581075
1-heptyl-3-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyaziridin-2-one
CID 59243640
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
CID 71572195

Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate?
The IUPAC name of [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate (CID 46887096) is [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate.
What is the SMILES notation for [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate?
The canonical SMILES for [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1.
What is the InChIKey of [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate?
The InChIKey is ZCIXFIIYSSRFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(35)39-28-21-19-27(20-22-28)31-26-38-32-25-29(37-2)23-24-30(32)34(31)36/h19-26H,3-18H2,1-2H3.
What are the key properties of [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate?
[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate has a molecular weight of 534.74 g/mol, XLogP of 9.64, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate is sourced from PubChem (CID 46887096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).