(4-phenoxyphenyl) 2,3-dimethylbenzoate

C21H18O3 — CID 7961917

IUPAC(4-phenoxyphenyl) 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)c1C
InChIInChI=1S/C21H18O3/c1-15-7-6-10-20(16(15)2)21(22)24-19-13-11-18(12-14-19)23-17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyVDKSRDMHFVEGPG-UHFFFAOYSA-N
MW318.37 g/mol
LogP5.31
Rot. Bonds4

About (4-phenoxyphenyl) 2,3-dimethylbenzoate

(4-phenoxyphenyl) 2,3-dimethylbenzoate (PubChem CID 7961917) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (4-phenoxyphenyl) 2,3-dimethylbenzoate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 2,3-dimethylbenzoate
PubChem CID7961917
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(4-phenoxyphenyl) 2,3-dimethylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)c1C
InChIInChI=1S/C21H18O3/c1-15-7-6-10-20(16(15)2)21(22)24-19-13-11-18(12-14-19)23-17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyVDKSRDMHFVEGPG-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-phenoxyphenyl) 2,3-dimethylbenzoate 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

phenyl 2-phenoxybenzoate
CID 2471273
2-phenoxy-3-phenoxycarbonylbenzoic acid
CID 141175877
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
fluoro 2,3-dimethylbenzoate
CID 174427719
phenyl 2-acetylbenzoate
CID 102060857
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
phenyl 2,3-dimethyl-4-phenylbenzoate
CID 118554965
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 2,3-dimethylbenzoate?
The IUPAC name of (4-phenoxyphenyl) 2,3-dimethylbenzoate (CID 7961917) is (4-phenoxyphenyl) 2,3-dimethylbenzoate.
What is the SMILES notation for (4-phenoxyphenyl) 2,3-dimethylbenzoate?
The canonical SMILES for (4-phenoxyphenyl) 2,3-dimethylbenzoate is Cc1cccc(C(=O)Oc2ccc(Oc3ccccc3)cc2)c1C.
What is the InChIKey of (4-phenoxyphenyl) 2,3-dimethylbenzoate?
The InChIKey is VDKSRDMHFVEGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-15-7-6-10-20(16(15)2)21(22)24-19-13-11-18(12-14-19)23-17-8-4-3-5-9-17/h3-14H,1-2H3.
What are the key properties of (4-phenoxyphenyl) 2,3-dimethylbenzoate?
(4-phenoxyphenyl) 2,3-dimethylbenzoate has a molecular weight of 318.37 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 2,3-dimethylbenzoate is sourced from PubChem (CID 7961917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).