[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate

C20H23ClO3 — CID 70629635

IUPAC[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(Cl)cccc1OC(CC)c1ccccc1
InChIInChI=1S/C20H23ClO3/c1-3-5-14-19(22)24-20-16(21)12-9-13-18(20)23-17(4-2)15-10-7-6-8-11-15/h6-13,17H,3-5,14H2,1-2H3
InChIKeyVOGOEDJVNRUZPH-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.97
Rot. Bonds8

About [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate

[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate (PubChem CID 70629635) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate.

Molecular Properties

Compound Name[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate
PubChem CID70629635
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate
SMILESCCCCC(=O)Oc1c(Cl)cccc1OC(CC)c1ccccc1
InChIInChI=1S/C20H23ClO3/c1-3-5-14-19(22)24-20-16(21)12-9-13-18(20)23-17(4-2)15-10-7-6-8-11-15/h6-13,17H,3-5,14H2,1-2H3
InChIKeyVOGOEDJVNRUZPH-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate 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-chloro-6-(1-phenylethoxy)phenyl] pentanoate
CID 70628580
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3,6-trichlorophenyl) pentanoate
CID 154038193
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate?
The IUPAC name of [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate (CID 70629635) is [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate.
What is the SMILES notation for [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate?
The canonical SMILES for [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate is CCCCC(=O)Oc1c(Cl)cccc1OC(CC)c1ccccc1.
What is the InChIKey of [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate?
The InChIKey is VOGOEDJVNRUZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-3-5-14-19(22)24-20-16(21)12-9-13-18(20)23-17(4-2)15-10-7-6-8-11-15/h6-13,17H,3-5,14H2,1-2H3.
What are the key properties of [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate?
[2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate has a molecular weight of 346.85 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(1-phenylpropoxy)phenyl] pentanoate is sourced from PubChem (CID 70629635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).