1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate

C41H46O8 — CID 54074924

IUPAC1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C41H46O8/c1-2-3-4-5-6-7-8-9-16-21-39(44)49-34(28-47-32-22-24-35(37(42)26-32)40(45)30-17-12-10-13-18-30)29-48-33-23-25-36(38(43)27-33)41(46)31-19-14-11-15-20-31/h10-15,17-20,22-27,34,42-43H,2-9,16,21,28-29H2,1H3
InChIKeyMIZZOOYXPYSCGF-UHFFFAOYSA-N
MW666.81 g/mol
LogP8.85
Rot. Bonds21

About 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate

1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate (PubChem CID 54074924) has the molecular formula C41H46O8 and a molecular weight of 666.81 g/mol. Its IUPAC name is 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate.

Molecular Properties

Compound Name1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate
PubChem CID54074924
Molecular FormulaC41H46O8
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Name1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C41H46O8/c1-2-3-4-5-6-7-8-9-16-21-39(44)49-34(28-47-32-22-24-35(37(42)26-32)40(45)30-17-12-10-13-18-30)29-48-33-23-25-36(38(43)27-33)41(46)31-19-14-11-15-20-31/h10-15,17-20,22-27,34,42-43H,2-9,16,21,28-29H2,1H3
InChIKeyMIZZOOYXPYSCGF-UHFFFAOYSA-N
XLogP8.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
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
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
[4-[3-[1-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]hexoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
CID 70148317
1-(4-benzoyl-3-hydroxyphenoxy)butan-2-yl 2-methylprop-2-enoate
CID 23434433
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 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate?
The IUPAC name of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate (CID 54074924) is 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate.
What is the SMILES notation for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate?
The canonical SMILES for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate is CCCCCCCCCCCC(=O)OC(COc1ccc(C(=O)c2ccccc2)c(O)c1)COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate?
The InChIKey is MIZZOOYXPYSCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46O8/c1-2-3-4-5-6-7-8-9-16-21-39(44)49-34(28-47-32-22-24-35(37(42)26-32)40(45)30-17-12-10-13-18-30)29-48-33-23-25-36(38(43)27-33)41(46)31-19-14-11-15-20-31/h10-15,17-20,22-27,34,42-43H,2-9,16,21,28-29H2,1H3.
What are the key properties of 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate?
1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate has a molecular weight of 666.81 g/mol, XLogP of 8.85, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-benzoyl-3-hydroxyphenoxy)propan-2-yl dodecanoate is sourced from PubChem (CID 54074924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).