(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C22H17NO5 — CID 26665414

IUPAC(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(Nc1ccc(OC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1
InChIInChI=1S/C22H17NO5/c24-21(15-4-2-1-3-5-15)23-17-7-9-18(10-8-17)28-22(25)16-6-11-19-20(14-16)27-13-12-26-19/h1-11,14H,12-13H2,(H,23,24)
InChIKeyHWNKYCFLFSZPFR-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.93
Rot. Bonds4

About (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate

(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 26665414) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID26665414
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(Nc1ccc(OC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1
InChIInChI=1S/C22H17NO5/c24-21(15-4-2-1-3-5-15)23-17-7-9-18(10-8-17)28-22(25)16-6-11-19-20(14-16)27-13-12-26-19/h1-11,14H,12-13H2,(H,23,24)
InChIKeyHWNKYCFLFSZPFR-UHFFFAOYSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) benzoate
CID 569583
(4-benzamidophenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 26702173
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
N-(4-prop-2-enoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617165
(4-benzamidophenyl) acetate
CID 34734144
3-bromo-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]benzamide
CID 2220429
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2162099
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
(4-phenoxycarbonyloxyphenyl) 3-[(4-phenoxycarbonyloxybenzoyl)amino]-5-[(4-phenoxycarbonyloxyphenyl)carbamoyl]benzoate
CID 118041941
(4-benzamidophenyl) 3-ethoxybenzoate
CID 55883088

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 26665414) is (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(Nc1ccc(OC(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1.
What is the InChIKey of (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is HWNKYCFLFSZPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c24-21(15-4-2-1-3-5-15)23-17-7-9-18(10-8-17)28-22(25)16-6-11-19-20(14-16)27-13-12-26-19/h1-11,14H,12-13H2,(H,23,24).
What are the key properties of (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 26665414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).