[2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone

C22H27ClO2 — CID 57006747

IUPAC[2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone
SMILESCCCCCCC(Cl)C(O)Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H27ClO2/c1-2-3-4-8-15-20(23)21(24)16-18-13-9-10-14-19(18)22(25)17-11-6-5-7-12-17/h5-7,9-14,20-21,24H,2-4,8,15-16H2,1H3
InChIKeySAHLDDIEGQGQNG-UHFFFAOYSA-N
MW358.91 g/mol
LogP5.40
Rot. Bonds10

About [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone

[2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone (PubChem CID 57006747) has the molecular formula C22H27ClO2 and a molecular weight of 358.91 g/mol. Its IUPAC name is [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone
PubChem CID57006747
Molecular FormulaC22H27ClO2
Molecular Weight358.91 g/mol
Exact Mass358.17
IUPAC Name[2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone
SMILESCCCCCCC(Cl)C(O)Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H27ClO2/c1-2-3-4-8-15-20(23)21(24)16-18-13-9-10-14-19(18)22(25)17-11-6-5-7-12-17/h5-7,9-14,20-21,24H,2-4,8,15-16H2,1H3
InChIKeySAHLDDIEGQGQNG-UHFFFAOYSA-N
XLogP5.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-hydroxydodecyl)phenyl]-phenylmethanone
CID 54510367
phenyl-(2-tridecylphenyl)methanone
CID 159151783
[2-(2,5-dihydroxypentyl)phenyl]-phenylmethanone
CID 23109182
[2-(2,3-dihydroxypropyl)phenyl]-phenylmethanone
CID 174521590
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
CID 54446006
[2-(2-hydroxydodecan-4-yl)phenyl]-phenylmethanone
CID 19975082
1-butoxybutane;[2-(hydroxymethyl)phenyl]-phenylmethanone
CID 174672738
(2-hexylphenyl)-(4-phenylphenyl)methanone
CID 151469512
(2-nonan-4-ylphenyl)-phenylmethanone
CID 54511244
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
[2-(2-aminopropyl)phenyl]-phenylmethanone
CID 130367835
sodium;(2-ethylphenyl)-phenylmethanone;hydride
CID 175475173

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone?
The IUPAC name of [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone (CID 57006747) is [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone?
The canonical SMILES for [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone is CCCCCCC(Cl)C(O)Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone?
The InChIKey is SAHLDDIEGQGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO2/c1-2-3-4-8-15-20(23)21(24)16-18-13-9-10-14-19(18)22(25)17-11-6-5-7-12-17/h5-7,9-14,20-21,24H,2-4,8,15-16H2,1H3.
What are the key properties of [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone?
[2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone has a molecular weight of 358.91 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-hydroxynonyl)phenyl]-phenylmethanone is sourced from PubChem (CID 57006747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).