[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone

C38H42O10 — CID 70148317

IUPAC[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESCCCCCC(OCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1)OCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C38H42O10/c1-2-3-6-15-36(47-24-28(39)22-45-30-16-18-32(34(41)20-30)37(43)26-11-7-4-8-12-26)48-25-29(40)23-46-31-17-19-33(35(42)21-31)38(44)27-13-9-5-10-14-27/h4-5,7-14,16-21,28-29,36,39-42H,2-3,6,15,22-25H2,1H3
InChIKeyIGYUJCFCOMWEHR-UHFFFAOYSA-N
MW658.74 g/mol
LogP5.68
Rot. Bonds20

About [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone

[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone (PubChem CID 70148317) has the molecular formula C38H42O10 and a molecular weight of 658.74 g/mol. Its IUPAC name is [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
PubChem CID70148317
Molecular FormulaC38H42O10
Molecular Weight658.74 g/mol
Exact Mass658.28
IUPAC Name[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESCCCCCC(OCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1)OCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C38H42O10/c1-2-3-6-15-36(47-24-28(39)22-45-30-16-18-32(34(41)20-30)37(43)26-11-7-4-8-12-26)48-25-29(40)23-46-31-17-19-33(35(42)21-31)38(44)27-13-9-5-10-14-27/h4-5,7-14,16-21,28-29,36,39-42H,2-3,6,15,22-25H2,1H3
InChIKeyIGYUJCFCOMWEHR-UHFFFAOYSA-N
XLogP5.68
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
CID 18380077
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate
CID 54074924
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone
CID 70603392
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone (CID 70148317) is [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone is CCCCCC(OCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1)OCC(O)COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is IGYUJCFCOMWEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O10/c1-2-3-6-15-36(47-24-28(39)22-45-30-16-18-32(34(41)20-30)37(43)26-11-7-4-8-12-26)48-25-29(40)23-46-31-17-19-33(35(42)21-31)38(44)27-13-9-5-10-14-27/h4-5,7-14,16-21,28-29,36,39-42H,2-3,6,15,22-25H2,1H3.
What are the key properties of [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone?
[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 658.74 g/mol, XLogP of 5.68, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 70148317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).