N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide

C23H19IN2O2 — CID 3962920

IUPACN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(I)cc4)c3)nc2c1
InChIInChI=1S/C23H19IN2O2/c1-13-10-15(3)21-20(11-13)26-23(28-21)17-5-4-14(2)19(12-17)25-22(27)16-6-8-18(24)9-7-16/h4-12H,1-3H3,(H,25,27)
InChIKeyCMSMSXCEQYUXRY-UHFFFAOYSA-N
MW482.32 g/mol
LogP6.28
Rot. Bonds3

About N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide

N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide (PubChem CID 3962920) has the molecular formula C23H19IN2O2 and a molecular weight of 482.32 g/mol. Its IUPAC name is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide
PubChem CID3962920
Molecular FormulaC23H19IN2O2
Molecular Weight482.32 g/mol
Exact Mass482.05
IUPAC NameN-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide
SMILESCc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(I)cc4)c3)nc2c1
InChIInChI=1S/C23H19IN2O2/c1-13-10-15(3)21-20(11-13)26-23(28-21)17-5-4-14(2)19(12-17)25-22(27)16-6-8-18(24)9-7-16/h4-12H,1-3H3,(H,25,27)
InChIKeyCMSMSXCEQYUXRY-UHFFFAOYSA-N
XLogP6.28
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 1334018
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1496932
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-ethoxybenzamide
CID 1364099
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138944
5-bromo-N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxy-3-methylbenzamide
CID 3510723
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]hexanamide
CID 7123546
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3419405
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 3106200
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]formamide
CID 168654053
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 17092390
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314459
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1495055

Frequently Asked Questions

What is the IUPAC name of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide?
The IUPAC name of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide (CID 3962920) is N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide.
What is the SMILES notation for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide?
The canonical SMILES for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide is Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4ccc(I)cc4)c3)nc2c1.
What is the InChIKey of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide?
The InChIKey is CMSMSXCEQYUXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN2O2/c1-13-10-15(3)21-20(11-13)26-23(28-21)17-5-4-14(2)19(12-17)25-22(27)16-6-8-18(24)9-7-16/h4-12H,1-3H3,(H,25,27).
What are the key properties of N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide?
N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide has a molecular weight of 482.32 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-iodobenzamide is sourced from PubChem (CID 3962920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).