(3-benzamidophenyl) 3,4-dimethylbenzoate

C22H19NO3 — CID 1330756

IUPAC(3-benzamidophenyl) 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C
InChIInChI=1S/C22H19NO3/c1-15-11-12-18(13-16(15)2)22(25)26-20-10-6-9-19(14-20)23-21(24)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,23,24)
InChIKeyFVYBLEUZGZFDLR-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.77
Rot. Bonds4

About (3-benzamidophenyl) 3,4-dimethylbenzoate

(3-benzamidophenyl) 3,4-dimethylbenzoate (PubChem CID 1330756) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3-benzamidophenyl) 3,4-dimethylbenzoate.

Molecular Properties

Compound Name(3-benzamidophenyl) 3,4-dimethylbenzoate
PubChem CID1330756
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(3-benzamidophenyl) 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C
InChIInChI=1S/C22H19NO3/c1-15-11-12-18(13-16(15)2)22(25)26-20-10-6-9-19(14-20)23-21(24)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,23,24)
InChIKeyFVYBLEUZGZFDLR-UHFFFAOYSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzamidophenyl) 3,4-dimethylbenzoate?
The IUPAC name of (3-benzamidophenyl) 3,4-dimethylbenzoate (CID 1330756) is (3-benzamidophenyl) 3,4-dimethylbenzoate.
What is the SMILES notation for (3-benzamidophenyl) 3,4-dimethylbenzoate?
The canonical SMILES for (3-benzamidophenyl) 3,4-dimethylbenzoate is Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)cc1C.
What is the InChIKey of (3-benzamidophenyl) 3,4-dimethylbenzoate?
The InChIKey is FVYBLEUZGZFDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15-11-12-18(13-16(15)2)22(25)26-20-10-6-9-19(14-20)23-21(24)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,23,24).
What are the key properties of (3-benzamidophenyl) 3,4-dimethylbenzoate?
(3-benzamidophenyl) 3,4-dimethylbenzoate has a molecular weight of 345.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzamidophenyl) 3,4-dimethylbenzoate is sourced from PubChem (CID 1330756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).