[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone

C40H46O10 — CID 18380077

IUPAC[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)COCCCCCCCCOCC(O)COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O
InChIInChI=1S/C40H46O10/c41-31(27-49-33-17-19-35(37(43)23-33)39(45)29-13-7-5-8-14-29)25-47-21-11-3-1-2-4-12-22-48-26-32(42)28-50-34-18-20-36(38(44)24-34)40(46)30-15-9-6-10-16-30/h5-10,13-20,23-24,31-32,41-44H,1-4,11-12,21-22,25-28H2
InChIKeyKBUVOHSYJIAUCX-UHFFFAOYSA-N
MW686.80 g/mol
LogP6.11
Rot. Bonds23

About [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone

[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone (PubChem CID 18380077) has the molecular formula C40H46O10 and a molecular weight of 686.80 g/mol. Its IUPAC name is [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
PubChem CID18380077
Molecular FormulaC40H46O10
Molecular Weight686.80 g/mol
Exact Mass686.31
IUPAC Name[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(O)COCCCCCCCCOCC(O)COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O
InChIInChI=1S/C40H46O10/c41-31(27-49-33-17-19-35(37(43)23-33)39(45)29-13-7-5-8-14-29)25-47-21-11-3-1-2-4-12-22-48-26-32(42)28-50-34-18-20-36(38(44)24-34)40(46)30-15-9-6-10-16-30/h5-10,13-20,23-24,31-32,41-44H,1-4,11-12,21-22,25-28H2
InChIKeyKBUVOHSYJIAUCX-UHFFFAOYSA-N
XLogP6.11
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
CID 70148317
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
CID 58175145
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
1-[6-(4-benzoyl-3-hydroxyphenoxy)hexyl]pyrrole-2,5-dione
CID 67587668

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone (CID 18380077) is [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCC(O)COCCCCCCCCOCC(O)COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.
What is the InChIKey of [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is KBUVOHSYJIAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O10/c41-31(27-49-33-17-19-35(37(43)23-33)39(45)29-13-7-5-8-14-29)25-47-21-11-3-1-2-4-12-22-48-26-32(42)28-50-34-18-20-36(38(44)24-34)40(46)30-15-9-6-10-16-30/h5-10,13-20,23-24,31-32,41-44H,1-4,11-12,21-22,25-28H2.
What are the key properties of [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 686.80 g/mol, XLogP of 6.11, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 18380077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).