(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone

C30H44O3 — CID 21448860

IUPAC(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C30H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-33-27-22-23-28(29(31)25-27)30(32)26-20-17-16-18-21-26/h16-18,20-23,25,31H,2-15,19,24H2,1H3
InChIKeyVIJRXFMJSRKATN-UHFFFAOYSA-N
MW452.68 g/mol
LogP8.87
Rot. Bonds19

About (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone (PubChem CID 21448860) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
PubChem CID21448860
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C30H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-33-27-22-23-28(29(31)25-27)30(32)26-20-17-16-18-21-26/h16-18,20-23,25,31H,2-15,19,24H2,1H3
InChIKeyVIJRXFMJSRKATN-UHFFFAOYSA-N
XLogP8.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
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-heptadecoxy-2-hydroxyphenyl)-phenylmethanone?
The IUPAC name of (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone (CID 21448860) is (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone?
The canonical SMILES for (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone is CCCCCCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone?
The InChIKey is VIJRXFMJSRKATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-33-27-22-23-28(29(31)25-27)30(32)26-20-17-16-18-21-26/h16-18,20-23,25,31H,2-15,19,24H2,1H3.
What are the key properties of (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone?
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone has a molecular weight of 452.68 g/mol, XLogP of 8.87, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 21448860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).