3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide

C27H28N2O6 — CID 17163393

IUPAC3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCOc1cc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O6/c1-16(2)15-34-20-8-6-7-17(11-20)26(30)28-19-9-10-22-21(14-19)29-27(35-22)18-12-23(31-3)25(33-5)24(13-18)32-4/h6-14,16H,15H2,1-5H3,(H,28,30)
InChIKeyDASXWQCGAHKTAE-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.81
Rot. Bonds9

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

3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 17163393) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID17163393
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Name3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCOc1cc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O6/c1-16(2)15-34-20-8-6-7-17(11-20)26(30)28-19-9-10-22-21(14-19)29-27(35-22)18-12-23(31-3)25(33-5)24(13-18)32-4/h6-14,16H,15H2,1-5H3,(H,28,30)
InChIKeyDASXWQCGAHKTAE-UHFFFAOYSA-N
XLogP5.81
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(2-methylpropoxy)benzamide
CID 17128533
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 46424527
3-ethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127526
N-(2-phenyl-1,3-benzoxazol-5-yl)-3-propan-2-yloxybenzamide
CID 15997458
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-4-(2-methylpropoxy)benzamide
CID 3969096
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 17163361
5-bromo-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]naphthalene-1-carboxamide
CID 17163354
N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 17163340
N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 28873701
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 17163393) is 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is COc1cc(-c2nc3cc(NC(=O)c4cccc(OCC(C)C)c4)ccc3o2)cc(OC)c1OC.
What is the InChIKey of 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is DASXWQCGAHKTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-16(2)15-34-20-8-6-7-17(11-20)26(30)28-19-9-10-22-21(14-19)29-27(35-22)18-12-23(31-3)25(33-5)24(13-18)32-4/h6-14,16H,15H2,1-5H3,(H,28,30).
What are the key properties of 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 17163393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).