[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate

C19H21ClO4 — CID 126602645

IUPAC[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CO)c1COc1cc(Cl)c(C)cc1C
InChIInChI=1S/C19H21ClO4/c1-4-19(22)24-17-7-5-6-14(10-21)15(17)11-23-18-9-16(20)12(2)8-13(18)3/h5-9,21H,4,10-11H2,1-3H3
InChIKeyROEHHTWBNVZVEN-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.34
Rot. Bonds6

About [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate

[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate (PubChem CID 126602645) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
PubChem CID126602645
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CO)c1COc1cc(Cl)c(C)cc1C
InChIInChI=1S/C19H21ClO4/c1-4-19(22)24-17-7-5-6-14(10-21)15(17)11-23-18-9-16(20)12(2)8-13(18)3/h5-9,21H,4,10-11H2,1-3H3
InChIKeyROEHHTWBNVZVEN-UHFFFAOYSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 159459159
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
The IUPAC name of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate (CID 126602645) is [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate.
What is the SMILES notation for [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
The canonical SMILES for [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate is CCC(=O)Oc1cccc(CO)c1COc1cc(Cl)c(C)cc1C.
What is the InChIKey of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
The InChIKey is ROEHHTWBNVZVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-4-19(22)24-17-7-5-6-14(10-21)15(17)11-23-18-9-16(20)12(2)8-13(18)3/h5-9,21H,4,10-11H2,1-3H3.
What are the key properties of [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate?
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate has a molecular weight of 348.83 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate is sourced from PubChem (CID 126602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).