2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide

C23H18INO4 — CID 1248249

IUPAC2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESCc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2I)OCCO3)cc1
InChIInChI=1S/C23H18INO4/c1-14-6-8-15(9-7-14)22(26)17-12-20-21(29-11-10-28-20)13-19(17)25-23(27)16-4-2-3-5-18(16)24/h2-9,12-13H,10-11H2,1H3,(H,25,27)
InChIKeyRCLPUUIVDPNWDZ-UHFFFAOYSA-N
MW499.30 g/mol
LogP4.85
Rot. Bonds4

About 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide

2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (PubChem CID 1248249) has the molecular formula C23H18INO4 and a molecular weight of 499.30 g/mol. Its IUPAC name is 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
PubChem CID1248249
Molecular FormulaC23H18INO4
Molecular Weight499.30 g/mol
Exact Mass499.03
IUPAC Name2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
SMILESCc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2I)OCCO3)cc1
InChIInChI=1S/C23H18INO4/c1-14-6-8-15(9-7-14)22(26)17-12-20-21(29-11-10-28-20)13-19(17)25-23(27)16-4-2-3-5-18(16)24/h2-9,12-13H,10-11H2,1H3,(H,25,27)
InChIKeyRCLPUUIVDPNWDZ-UHFFFAOYSA-N
XLogP4.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.30
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(2-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-methylbenzamide
CID 3286357
2-bromo-N-[7-(2-iodobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 5303872
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,2-dichlorocyclopropyl)benzamide
CID 2969858
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-nitrobenzamide
CID 5297900
3-bromo-N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 3475244
N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1266090
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorobenzoyl)benzamide
CID 36653806
(2R)-2-bromo-N-[7-(4-bromobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanamide
CID 41285134
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 110778003
N-(2-chloro-4-methylphenyl)-2-iodobenzamide
CID 8886012
N-[7-(4-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-nitrobenzamide
CID 4242967

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The IUPAC name of 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide (CID 1248249) is 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The canonical SMILES for 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is Cc1ccc(C(=O)c2cc3c(cc2NC(=O)c2ccccc2I)OCCO3)cc1.
What is the InChIKey of 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
The InChIKey is RCLPUUIVDPNWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18INO4/c1-14-6-8-15(9-7-14)22(26)17-12-20-21(29-11-10-28-20)13-19(17)25-23(27)16-4-2-3-5-18(16)24/h2-9,12-13H,10-11H2,1H3,(H,25,27).
What are the key properties of 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide?
2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide has a molecular weight of 499.30 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[7-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide is sourced from PubChem (CID 1248249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).