(5-chloro-2-methylphenyl) propanoate

C10H11ClO2 — CID 131155608

IUPAC(5-chloro-2-methylphenyl) propanoate
SMILESCCC(=O)Oc1cc(Cl)ccc1C
InChIInChI=1S/C10H11ClO2/c1-3-10(12)13-9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3
InChIKeyNYXSFVGBFPXRKY-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.96
Rot. Bonds2

About (5-chloro-2-methylphenyl) propanoate

(5-chloro-2-methylphenyl) propanoate (PubChem CID 131155608) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl) propanoate.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl) propanoate
PubChem CID131155608
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(5-chloro-2-methylphenyl) propanoate
SMILESCCC(=O)Oc1cc(Cl)ccc1C
InChIInChI=1S/C10H11ClO2/c1-3-10(12)13-9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3
InChIKeyNYXSFVGBFPXRKY-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-chloro-2-methylphenoxy)-2-ethylbut-2-enoate
CID 77100813
2-(5-chloro-2-methylphenoxy)acetamide
CID 65439903
(5-chloro-2-methylphenyl) N-chlorosulfonylcarbamate
CID 116799170
[5-chloro-2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl] propanoate
CID 174577742
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
(4-methyl-3-pyridinyl) propanoate
CID 175779158
(2-chloro-5-hydroxyphenyl) propanoate
CID 101441480
1-(5-chloro-2-methylphenoxy)propan-2-ol
CID 21423645
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl) propanoate?
The IUPAC name of (5-chloro-2-methylphenyl) propanoate (CID 131155608) is (5-chloro-2-methylphenyl) propanoate.
What is the SMILES notation for (5-chloro-2-methylphenyl) propanoate?
The canonical SMILES for (5-chloro-2-methylphenyl) propanoate is CCC(=O)Oc1cc(Cl)ccc1C.
What is the InChIKey of (5-chloro-2-methylphenyl) propanoate?
The InChIKey is NYXSFVGBFPXRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-3-10(12)13-9-6-8(11)5-4-7(9)2/h4-6H,3H2,1-2H3.
What are the key properties of (5-chloro-2-methylphenyl) propanoate?
(5-chloro-2-methylphenyl) propanoate has a molecular weight of 198.65 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl) propanoate is sourced from PubChem (CID 131155608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).