propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate

C20H23ClO3 — CID 121367617

IUPACpropyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
SMILESCCCOC(=O)c1cccc(Cl)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H23ClO3/c1-5-9-23-20(22)16-7-6-8-18(21)17(16)12-24-19-11-14(3)13(2)10-15(19)4/h6-8,10-11H,5,9,12H2,1-4H3
InChIKeyXIQHVRGTGGDPNS-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.41
Rot. Bonds6

About propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate

propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate (PubChem CID 121367617) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
PubChem CID121367617
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Namepropyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
SMILESCCCOC(=O)c1cccc(Cl)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H23ClO3/c1-5-9-23-20(22)16-7-6-8-18(21)17(16)12-24-19-11-14(3)13(2)10-15(19)4/h6-8,10-11H,5,9,12H2,1-4H3
InChIKeyXIQHVRGTGGDPNS-UHFFFAOYSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
propyl 3-bromo-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-chloro-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]benzoate;propyl 2-[(2,4-dimethylphenoxy)methyl]-3-ethylbenzoate;bis(propyl 2-[(2,4-dimethylphenoxy)methyl]-3-methylbenzoate)
CID 160958267
3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride
CID 121367485
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
propan-2-yl 3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoate
CID 121367597
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
CID 121367474
3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride;bis(3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzoyl chloride)
CID 159284402
N-hydroxy-3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]benzamide
CID 118244206
propyl 2-methylbenzoate
CID 23432654
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266

Frequently Asked Questions

What is the IUPAC name of propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
The IUPAC name of propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate (CID 121367617) is propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate.
What is the SMILES notation for propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
The canonical SMILES for propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate is CCCOC(=O)c1cccc(Cl)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
The InChIKey is XIQHVRGTGGDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-5-9-23-20(22)16-7-6-8-18(21)17(16)12-24-19-11-14(3)13(2)10-15(19)4/h6-8,10-11H,5,9,12H2,1-4H3.
What are the key properties of propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate?
propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate has a molecular weight of 346.85 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]benzoate is sourced from PubChem (CID 121367617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).