[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone

C43H52O6 — CID 70603392

IUPAC[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1CC(CCCCC)CCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C43H52O6/c1-3-5-7-8-9-17-28-49-40-26-25-37(42(46)34-21-15-11-16-22-34)43(47)38(40)30-32(18-12-6-4-2)27-29-48-35-23-24-36(39(44)31-35)41(45)33-19-13-10-14-20-33/h10-11,13-16,19-26,31-32,44,47H,3-9,12,17-18,27-30H2,1-2H3
InChIKeyJUDBEEJKCUOFRT-UHFFFAOYSA-N
MW664.88 g/mol
LogP10.51
Rot. Bonds22

About [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone

[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone (PubChem CID 70603392) has the molecular formula C43H52O6 and a molecular weight of 664.88 g/mol. Its IUPAC name is [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone
PubChem CID70603392
Molecular FormulaC43H52O6
Molecular Weight664.88 g/mol
Exact Mass664.38
IUPAC Name[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1CC(CCCCC)CCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C43H52O6/c1-3-5-7-8-9-17-28-49-40-26-25-37(42(46)34-21-15-11-16-22-34)43(47)38(40)30-32(18-12-6-4-2)27-29-48-35-23-24-36(39(44)31-35)41(45)33-19-13-10-14-20-33/h10-11,13-16,19-26,31-32,44,47H,3-9,12,17-18,27-30H2,1-2H3
InChIKeyJUDBEEJKCUOFRT-UHFFFAOYSA-N
XLogP10.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone with MolForge

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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
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-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
bis(2-hydroxy-4-methoxyphenyl)methanone;(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone;phenyl-(2,3,4,5-tetrahydroxyphenyl)methanone
CID 159984364

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone (CID 70603392) is [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1CC(CCCCC)CCOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is JUDBEEJKCUOFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O6/c1-3-5-7-8-9-17-28-49-40-26-25-37(42(46)34-21-15-11-16-22-34)43(47)38(40)30-32(18-12-6-4-2)27-29-48-35-23-24-36(39(44)31-35)41(45)33-19-13-10-14-20-33/h10-11,13-16,19-26,31-32,44,47H,3-9,12,17-18,27-30H2,1-2H3.
What are the key properties of [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone?
[4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 664.88 g/mol, XLogP of 10.51, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(3-benzoyl-2-hydroxy-6-octoxyphenyl)methyl]octoxy]-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 70603392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).