(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone

C38H44O6 — CID 67726812

IUPAC(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.CCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H26O3.C17H18O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17;1-2-3-11-20-14-9-10-15(16(18)12-14)17(19)13-7-5-4-6-8-13/h7-9,11-14,16,22H,2-6,10,15H2,1H3;4-10,12,18H,2-3,11H2,1H3
InChIKeyFTDVIEQXVAOMPA-UHFFFAOYSA-N
MW596.76 g/mol
LogP9.16
Rot. Bonds16

About (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone

(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone (PubChem CID 67726812) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
PubChem CID67726812
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Name(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.CCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C21H26O3.C17H18O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17;1-2-3-11-20-14-9-10-15(16(18)12-14)17(19)13-7-5-4-6-8-13/h7-9,11-14,16,22H,2-6,10,15H2,1H3;4-10,12,18H,2-3,11H2,1H3
InChIKeyFTDVIEQXVAOMPA-UHFFFAOYSA-N
XLogP9.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
The IUPAC name of (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone (CID 67726812) is (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone.
What is the SMILES notation for (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
The canonical SMILES for (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone is CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.CCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
The InChIKey is FTDVIEQXVAOMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3.C17H18O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17;1-2-3-11-20-14-9-10-15(16(18)12-14)17(19)13-7-5-4-6-8-13/h7-9,11-14,16,22H,2-6,10,15H2,1H3;4-10,12,18H,2-3,11H2,1H3.
What are the key properties of (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone?
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone has a molecular weight of 596.76 g/mol, XLogP of 9.16, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone is sourced from PubChem (CID 67726812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).