[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol

C23H31ClO4 — CID 177328323

IUPAC[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol
SMILESOCc1ccc(OOCc2ccc(OCCCCCCCCCCl)cc2)cc1
InChIInChI=1S/C23H31ClO4/c24-16-6-4-2-1-3-5-7-17-26-22-12-10-21(11-13-22)19-27-28-23-14-8-20(18-25)9-15-23/h8-15,25H,1-7,16-19H2
InChIKeyRSBRYRQQHNTKJI-UHFFFAOYSA-N
MW406.95 g/mol
LogP6.04
Rot. Bonds15

About [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol

[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol (PubChem CID 177328323) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol
PubChem CID177328323
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol
SMILESOCc1ccc(OOCc2ccc(OCCCCCCCCCCl)cc2)cc1
InChIInChI=1S/C23H31ClO4/c24-16-6-4-2-1-3-5-7-17-26-22-12-10-21(11-13-22)19-27-28-23-14-8-20(18-25)9-15-23/h8-15,25H,1-7,16-19H2
InChIKeyRSBRYRQQHNTKJI-UHFFFAOYSA-N
XLogP6.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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[4-[2-[4-(2-aminoethyl)phenoxy]ethoxy]phenyl]methanol
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CID 115492522

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol?
The IUPAC name of [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol (CID 177328323) is [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol.
What is the SMILES notation for [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol?
The canonical SMILES for [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol is OCc1ccc(OOCc2ccc(OCCCCCCCCCCl)cc2)cc1.
What is the InChIKey of [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol?
The InChIKey is RSBRYRQQHNTKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO4/c24-16-6-4-2-1-3-5-7-17-26-22-12-10-21(11-13-22)19-27-28-23-14-8-20(18-25)9-15-23/h8-15,25H,1-7,16-19H2.
What are the key properties of [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol?
[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol has a molecular weight of 406.95 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol is sourced from PubChem (CID 177328323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).