2-methylpropyl 3-chloro-2,2-diphenoxypropanoate

C19H21ClO4 — CID 67934204

IUPAC2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
SMILESCC(C)COC(=O)C(CCl)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H21ClO4/c1-15(2)13-22-18(21)19(14-20,23-16-9-5-3-6-10-16)24-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyXTSCMFXMTNLPPD-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.28
Rot. Bonds8

About 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate

2-methylpropyl 3-chloro-2,2-diphenoxypropanoate (PubChem CID 67934204) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
PubChem CID67934204
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name2-methylpropyl 3-chloro-2,2-diphenoxypropanoate
SMILESCC(C)COC(=O)C(CCl)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H21ClO4/c1-15(2)13-22-18(21)19(14-20,23-16-9-5-3-6-10-16)24-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyXTSCMFXMTNLPPD-UHFFFAOYSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate 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

4-chloro-3,3-diphenoxybutane-2-thione
CID 123822410
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
2,2-diphenoxybutanoic acid
CID 159827255
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
2-methylpropyl acetate;toluene
CID 19602176
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
2,3-dihydroxy-2-phenoxybutanoic acid
CID 154366652
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
propan-2-yl 2-amino-3-chloro-2-phenoxy-3-phosphorosopropanoate
CID 175109189
1-O-(4-chlorophenyl) 3-O-(2-methylpropyl) 2,2-dimethylpropanedioate
CID 91693044

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate?
The IUPAC name of 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate (CID 67934204) is 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate.
What is the SMILES notation for 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate?
The canonical SMILES for 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate is CC(C)COC(=O)C(CCl)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate?
The InChIKey is XTSCMFXMTNLPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-15(2)13-22-18(21)19(14-20,23-16-9-5-3-6-10-16)24-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate?
2-methylpropyl 3-chloro-2,2-diphenoxypropanoate has a molecular weight of 348.83 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-chloro-2,2-diphenoxypropanoate is sourced from PubChem (CID 67934204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).