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

C21H14N2O5 — CID 135645667

IUPACN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O5/c24-16-7-6-13(10-14(16)21-23-15-3-1-2-4-17(15)28-21)22-20(25)12-5-8-18-19(9-12)27-11-26-18/h1-10,24H,11H2,(H,22,25)
InChIKeyCDNYXBAVRXLALQ-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.18
Rot. Bonds3

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

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 135645667) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID135645667
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14N2O5/c24-16-7-6-13(10-14(16)21-23-15-3-1-2-4-17(15)28-21)22-20(25)12-5-8-18-19(9-12)27-11-26-18/h1-10,24H,11H2,(H,22,25)
InChIKeyCDNYXBAVRXLALQ-UHFFFAOYSA-N
XLogP4.18
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.18
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-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1364062
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[4-hydroxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135629625
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 4995674
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-bromo-4-ethoxybenzamide
CID 135645663
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-(2-methylpropoxy)benzamide
CID 135645665
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide (CID 135645667) is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CDNYXBAVRXLALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c24-16-7-6-13(10-14(16)21-23-15-3-1-2-4-17(15)28-21)22-20(25)12-5-8-18-19(9-12)27-11-26-18/h1-10,24H,11H2,(H,22,25).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135645667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).