3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide

C26H25IN2O5 — CID 23742080

IUPAC3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc(OCC)c1OCC
InChIInChI=1S/C26H25IN2O5/c1-4-31-22-13-17(14-23(32-5-2)24(22)33-6-3)25(30)28-19-11-12-21-20(15-19)29-26(34-21)16-7-9-18(27)10-8-16/h7-15H,4-6H2,1-3H3,(H,28,30)
InChIKeyCIJWIYYQEMDPKR-UHFFFAOYSA-N
MW572.40 g/mol
LogP6.55
Rot. Bonds9

About 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide

3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 23742080) has the molecular formula C26H25IN2O5 and a molecular weight of 572.40 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID23742080
Molecular FormulaC26H25IN2O5
Molecular Weight572.40 g/mol
Exact Mass572.08
IUPAC Name3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc(OCC)c1OCC
InChIInChI=1S/C26H25IN2O5/c1-4-31-22-13-17(14-23(32-5-2)24(22)33-6-3)25(30)28-19-11-12-21-20(15-19)29-26(34-21)16-7-9-18(27)10-8-16/h7-15H,4-6H2,1-3H3,(H,28,30)
InChIKeyCIJWIYYQEMDPKR-UHFFFAOYSA-N
XLogP6.55
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-triethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1497034
2-ethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 86768124
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[4-(5-benzamido-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 53356244
4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
CID 2276581

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide (CID 23742080) is 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide is CCOc1cc(C(=O)Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is CIJWIYYQEMDPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN2O5/c1-4-31-22-13-17(14-23(32-5-2)24(22)33-6-3)25(30)28-19-11-12-21-20(15-19)29-26(34-21)16-7-9-18(27)10-8-16/h7-15H,4-6H2,1-3H3,(H,28,30).
What are the key properties of 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide?
3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 572.40 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 23742080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).