3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate

C13H17ClO4 — CID 71193897

IUPAC3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCCCO)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-9(2)18-12-5-4-10(8-11(12)14)13(16)17-7-3-6-15/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyPGFNWSCKLRYZOH-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.67
Rot. Bonds6

About 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate

3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate (PubChem CID 71193897) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
PubChem CID71193897
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCCCO)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-9(2)18-12-5-4-10(8-11(12)14)13(16)17-7-3-6-15/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyPGFNWSCKLRYZOH-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
ethane;(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxybenzoate
CID 143135030
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
3-chloro-N-[(2S)-1-(4-ethylphenyl)-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 173146094
heptyl 3,4-dichlorobenzoate
CID 122397829
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?
The IUPAC name of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate (CID 71193897) is 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate.
What is the SMILES notation for 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?
The canonical SMILES for 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCCCO)cc1Cl.
What is the InChIKey of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?
The InChIKey is PGFNWSCKLRYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-9(2)18-12-5-4-10(8-11(12)14)13(16)17-7-3-6-15/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate?
3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate has a molecular weight of 272.73 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate is sourced from PubChem (CID 71193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).