(2,3-dimethylphenyl) 4-phenylbenzoate

C21H18O2 — CID 1228166

IUPAC(2,3-dimethylphenyl) 4-phenylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C21H18O2/c1-15-7-6-10-20(16(15)2)23-21(22)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyDNYULQLMOGMZRF-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.19
Rot. Bonds3

About (2,3-dimethylphenyl) 4-phenylbenzoate

(2,3-dimethylphenyl) 4-phenylbenzoate (PubChem CID 1228166) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-phenylbenzoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-phenylbenzoate
PubChem CID1228166
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name(2,3-dimethylphenyl) 4-phenylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C21H18O2/c1-15-7-6-10-20(16(15)2)23-21(22)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-14H,1-2H3
InChIKeyDNYULQLMOGMZRF-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 9324325
(2-carbamoylphenyl) 4-phenylbenzoate
CID 139568532
4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
CID 159274325
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747983

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-phenylbenzoate?
The IUPAC name of (2,3-dimethylphenyl) 4-phenylbenzoate (CID 1228166) is (2,3-dimethylphenyl) 4-phenylbenzoate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-phenylbenzoate?
The canonical SMILES for (2,3-dimethylphenyl) 4-phenylbenzoate is Cc1cccc(OC(=O)c2ccc(-c3ccccc3)cc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 4-phenylbenzoate?
The InChIKey is DNYULQLMOGMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-15-7-6-10-20(16(15)2)23-21(22)19-13-11-18(12-14-19)17-8-4-3-5-9-17/h3-14H,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 4-phenylbenzoate?
(2,3-dimethylphenyl) 4-phenylbenzoate has a molecular weight of 302.37 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 4-phenylbenzoate is sourced from PubChem (CID 1228166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).