1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea

C22H17ClN2O4 — CID 7333467

IUPAC1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C22H17ClN2O4/c23-15-6-8-16(9-7-15)24-22(27)25-18-13-20-19(28-10-11-29-20)12-17(18)21(26)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,24,25,27)
InChIKeyCPRFFHNLNALTKJ-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.99
Rot. Bonds4

About 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea

1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea (PubChem CID 7333467) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
PubChem CID7333467
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2
InChIInChI=1S/C22H17ClN2O4/c23-15-6-8-16(9-7-15)24-22(27)25-18-13-20-19(28-10-11-29-20)12-17(18)21(26)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,24,25,27)
InChIKeyCPRFFHNLNALTKJ-UHFFFAOYSA-N
XLogP4.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-(2-benzoyl-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1326741
N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dichlorocyclopropyl)benzamide
CID 2969858
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
CID 102171188
N-[(2-benzoyl-4-chlorophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17103251
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
CID 169339144
1-[2-(3-chlorobenzoyl)phenyl]-3-phenylurea
CID 4738250
N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,2-dimethylpropanamide
CID 5298871
2-bromo-N-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]acetamide
CID 4010326

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea (CID 7333467) is 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2.
What is the InChIKey of 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea?
The InChIKey is CPRFFHNLNALTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c23-15-6-8-16(9-7-15)24-22(27)25-18-13-20-19(28-10-11-29-20)12-17(18)21(26)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H2,24,25,27).
What are the key properties of 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea?
1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea has a molecular weight of 408.84 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 7333467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).