N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide

C24H22N2O5 — CID 3127993

IUPACN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1
InChIInChI=1S/C24H22N2O5/c1-13-7-20-22(8-14(13)2)31-24(26-20)19-11-16(5-6-21(19)27)25-23(28)15-9-17(29-3)12-18(10-15)30-4/h5-12,27H,1-4H3,(H,25,28)
InChIKeyLZBCIZNALPWRBX-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.09
Rot. Bonds5

About N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide (PubChem CID 3127993) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
PubChem CID3127993
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1
InChIInChI=1S/C24H22N2O5/c1-13-7-20-22(8-14(13)2)31-24(26-20)19-11-16(5-6-21(19)27)25-23(28)15-9-17(29-3)12-18(10-15)30-4/h5-12,27H,1-4H3,(H,25,28)
InChIKeyLZBCIZNALPWRBX-UHFFFAOYSA-N
XLogP5.09
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 135812260
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
CID 135681250
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3,5-dimethoxybenzamide
CID 1015782
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
CID 135814631
3-methoxy-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 9325948
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
CID 135700294
(E)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-phenylprop-2-enamide
CID 1364163
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3,4,5-triethoxybenzamide
CID 2276581
3,5-dimethoxy-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127524
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1345433

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide (CID 3127993) is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1.
What is the InChIKey of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide?
The InChIKey is LZBCIZNALPWRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-13-7-20-22(8-14(13)2)31-24(26-20)19-11-16(5-6-21(19)27)25-23(28)15-9-17(29-3)12-18(10-15)30-4/h5-12,27H,1-4H3,(H,25,28).
What are the key properties of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide?
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide has a molecular weight of 418.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3127993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).