[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate

C35H48O5 — CID 100957035

IUPAC[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
SMILESCCCCCCCCCCOc1ccc(-c2coc3cc(OC(=O)CCCCCCCCC)ccc3c2=O)cc1
InChIInChI=1S/C35H48O5/c1-3-5-7-9-11-13-15-17-25-38-29-21-19-28(20-22-29)32-27-39-33-26-30(23-24-31(33)35(32)37)40-34(36)18-16-14-12-10-8-6-4-2/h19-24,26-27H,3-18,25H2,1-2H3
InChIKeyIBSINYOTSWANMT-UHFFFAOYSA-N
MW548.76 g/mol
LogP10.03
Rot. Bonds20

About [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate

[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate (PubChem CID 100957035) has the molecular formula C35H48O5 and a molecular weight of 548.76 g/mol. Its IUPAC name is [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate.

Molecular Properties

Compound Name[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
PubChem CID100957035
Molecular FormulaC35H48O5
Molecular Weight548.76 g/mol
Exact Mass548.35
IUPAC Name[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
SMILESCCCCCCCCCCOc1ccc(-c2coc3cc(OC(=O)CCCCCCCCC)ccc3c2=O)cc1
InChIInChI=1S/C35H48O5/c1-3-5-7-9-11-13-15-17-25-38-29-21-19-28(20-22-29)32-27-39-33-26-30(23-24-31(33)35(32)37)40-34(36)18-16-14-12-10-8-6-4-2/h19-24,26-27H,3-18,25H2,1-2H3
InChIKeyIBSINYOTSWANMT-UHFFFAOYSA-N
XLogP10.03
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 510.03
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

[4-(7-methoxy-4-oxochromen-3-yl)phenyl] octadecanoate
CID 46887096
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
[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
6-(4-oxo-3-phenylchromen-7-yl)oxyhexanoic acid
CID 54129732
[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-chlorophenyl)-4-oxochromen-7-yl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 2074786
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 6-[(2-phenoxyacetyl)amino]hexanoate
CID 5195200
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
7-hex-5-enoxy-3-(4-hex-5-enoxyphenyl)chromen-4-one
CID 11811829

Frequently Asked Questions

What is the IUPAC name of [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate?
The IUPAC name of [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate (CID 100957035) is [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate.
What is the SMILES notation for [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate?
The canonical SMILES for [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate is CCCCCCCCCCOc1ccc(-c2coc3cc(OC(=O)CCCCCCCCC)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate?
The InChIKey is IBSINYOTSWANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O5/c1-3-5-7-9-11-13-15-17-25-38-29-21-19-28(20-22-29)32-27-39-33-26-30(23-24-31(33)35(32)37)40-34(36)18-16-14-12-10-8-6-4-2/h19-24,26-27H,3-18,25H2,1-2H3.
What are the key properties of [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate?
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate has a molecular weight of 548.76 g/mol, XLogP of 10.03, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate is sourced from PubChem (CID 100957035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).