dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one

C19H20O5 — CID 174735167

IUPACdimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.COC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H10O4.C9H10O/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-8(10)7-9-5-3-2-4-6-9/h3-6H,1-2H3;2-6H,7H2,1H3
InChIKeyYKNNNJZOAYSNKZ-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.08
Rot. Bonds4

About dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one

dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one (PubChem CID 174735167) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one.

Molecular Properties

Compound Namedimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
PubChem CID174735167
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namedimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
SMILESCC(=O)Cc1ccccc1.COC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C10H10O4.C9H10O/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-8(10)7-9-5-3-2-4-6-9/h3-6H,1-2H3;2-6H,7H2,1H3
InChIKeyYKNNNJZOAYSNKZ-UHFFFAOYSA-N
XLogP3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one 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

CID 70265363
CID 70265363
CID 159558349
CID 159558349
benzene;1-phenylpropan-2-one
CID 21430852
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
methyl 3-acetylbenzoate
CID 15094405
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
methoxymethyl 3-(2-oxopropyl)benzoate
CID 89146440
methyl 3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoyl]benzoate
CID 55766169
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one?
The IUPAC name of dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one (CID 174735167) is dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one.
What is the SMILES notation for dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one?
The canonical SMILES for dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one is CC(=O)Cc1ccccc1.COC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one?
The InChIKey is YKNNNJZOAYSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C9H10O/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-8(10)7-9-5-3-2-4-6-9/h3-6H,1-2H3;2-6H,7H2,1H3.
What are the key properties of dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one?
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one has a molecular weight of 328.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one is sourced from PubChem (CID 174735167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).