N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H16ClNO5 — CID 4057986

IUPACN-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C24H16ClNO5/c25-15-11-9-14(10-12-15)22(27)23-21(16-5-1-2-6-17(16)31-23)26-24(28)20-13-29-18-7-3-4-8-19(18)30-20/h1-12,20H,13H2,(H,26,28)
InChIKeyLGXUUZPFQFTSSO-UHFFFAOYSA-N
MW433.85 g/mol
LogP5.10
Rot. Bonds4

About N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4057986) has the molecular formula C24H16ClNO5 and a molecular weight of 433.85 g/mol. Its IUPAC name is N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4057986
Molecular FormulaC24H16ClNO5
Molecular Weight433.85 g/mol
Exact Mass433.07
IUPAC NameN-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C24H16ClNO5/c25-15-11-9-14(10-12-15)22(27)23-21(16-5-1-2-6-17(16)31-23)26-24(28)20-13-29-18-7-3-4-8-19(18)30-20/h1-12,20H,13H2,(H,26,28)
InChIKeyLGXUUZPFQFTSSO-UHFFFAOYSA-N
XLogP5.10
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2207639
(3S)-N-(2-carbamoyl-1-benzofuran-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096372
(3R)-N-[2-[(4-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35043971
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(4-chlorophenyl)acetamide
CID 19114627
(4-chlorophenyl)-[3-(propan-2-ylamino)-1-benzofuran-2-yl]methanone
CID 110827091
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-(2-amino-4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43106547
(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7959469
3-[(4-chlorobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 587379
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(2-chlorophenoxy)acetamide
CID 3445771
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678
(3R)-N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7647757

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4057986) is N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LGXUUZPFQFTSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO5/c25-15-11-9-14(10-12-15)22(27)23-21(16-5-1-2-6-17(16)31-23)26-24(28)20-13-29-18-7-3-4-8-19(18)30-20/h1-12,20H,13H2,(H,26,28).
What are the key properties of N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 433.85 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4057986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).