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

C22H18N2O5 — CID 3242092

IUPACN-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIInChI=1S/C22H18N2O5/c1-27-15-9-13(10-16(12-15)28-2)21(26)23-14-7-8-17(19(25)11-14)22-24-18-5-3-4-6-20(18)29-22/h3-12,25H,1-2H3,(H,23,26)
InChIKeyXKEFORKYRPFTOU-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.47
Rot. Bonds5

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

N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide (PubChem CID 3242092) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide
PubChem CID3242092
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIInChI=1S/C22H18N2O5/c1-27-15-9-13(10-16(12-15)28-2)21(26)23-14-7-8-17(19(25)11-14)22-24-18-5-3-4-6-20(18)29-22/h3-12,25H,1-2H3,(H,23,26)
InChIKeyXKEFORKYRPFTOU-UHFFFAOYSA-N
XLogP4.47
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Benzoxazolyl)phenol
CID 13269
2-(5-Hydroxy-naphthalen-1-YL)-1,3-benzooxazol-6-OL
CID 4369550
2-(4-Hydroxyphenyl)benzo[d]oxazol-6-ol
CID 135471161
2-(4-Hydroxy-phenyl)-7-phenyl-benzooxazol-5-ol
CID 135409756
3-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,2-diol
CID 135430305
7-Ethyl-2-(4-hydroxy-phenyl)-benzooxazol-5-ol
CID 135442585
4-(5-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135486039
2-(4-Hydroxy-phenyl)-7-vinyl-benzooxazol-5-ol
CID 135494488
7-Butyl-2-(4-hydroxy-phenyl)-benzooxazol-5-ol
CID 135499774
2-(4-Hydroxy-phenyl)-7-propyl-benzooxazol-5-ol
CID 135519317
3-(5-Hydroxy-benzooxazol-2-yl)-benzene-1,2-diol
CID 135522274
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide (CID 3242092) is N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide?
The InChIKey is XKEFORKYRPFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-27-15-9-13(10-16(12-15)28-2)21(26)23-14-7-8-17(19(25)11-14)22-24-18-5-3-4-6-20(18)29-22/h3-12,25H,1-2H3,(H,23,26).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide?
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide has a molecular weight of 390.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3242092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).