4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione

C19H27ClO4 — CID 514066

IUPAC4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccc(O)cc1Cl)C(=O)CC
InChIInChI=1S/C19H27ClO4/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-24-19-11-10-14(21)13-16(19)20/h10-11,13,15,21H,3-9,12H2,1-2H3
InChIKeyOQZBLYDKNBBFRA-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.95
Rot. Bonds12

About 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione

4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione (PubChem CID 514066) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione
PubChem CID514066
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione
SMILESCCC(=O)C(CCCCCCOc1ccc(O)cc1Cl)C(=O)CC
InChIInChI=1S/C19H27ClO4/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-24-19-11-10-14(21)13-16(19)20/h10-11,13,15,21H,3-9,12H2,1-2H3
InChIKeyOQZBLYDKNBBFRA-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-9-(2-chloro-4-methoxyphenoxy)nonanoic acid
CID 70611457
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-dodecoxybenzamide
CID 172740881
3-chloro-4-[6-(3,5-diethyl-1H-pyrazol-4-yl)hexoxy]phenol
CID 6482622
4-nonoxybenzene-1,3-diol
CID 66563301
(2-chloro-5-hydroxyphenyl) propanoate
CID 101441480
2-[5-[(3-chloro-4-decoxyphenyl)methylamino]pent-3-ynyl]propanedioic acid
CID 142778787
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
3-chloro-4-nonoxyaniline
CID 43129005

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione?
The IUPAC name of 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione (CID 514066) is 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione.
What is the SMILES notation for 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione?
The canonical SMILES for 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione is CCC(=O)C(CCCCCCOc1ccc(O)cc1Cl)C(=O)CC.
What is the InChIKey of 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione?
The InChIKey is OQZBLYDKNBBFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-24-19-11-10-14(21)13-16(19)20/h10-11,13,15,21H,3-9,12H2,1-2H3.
What are the key properties of 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione?
4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione has a molecular weight of 354.87 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-4-hydroxyphenoxy)hexyl]heptane-3,5-dione is sourced from PubChem (CID 514066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).