N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H18N2O5 — CID 1364062

IUPACN-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3O)nc2c1
InChIInChI=1S/C23H18N2O5/c1-13-2-6-19-17(10-13)25-23(30-19)16-12-15(4-5-18(16)26)24-22(27)14-3-7-20-21(11-14)29-9-8-28-20/h2-7,10-12,26H,8-9H2,1H3,(H,24,27)
InChIKeyFTVSBMLKBOCFTB-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.53
Rot. Bonds3

About N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1364062) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1364062
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC NameN-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3O)nc2c1
InChIInChI=1S/C23H18N2O5/c1-13-2-6-19-17(10-13)25-23(30-19)16-12-15(4-5-18(16)26)24-22(27)14-3-7-20-21(11-14)29-9-8-28-20/h2-7,10-12,26H,8-9H2,1H3,(H,24,27)
InChIKeyFTVSBMLKBOCFTB-UHFFFAOYSA-N
XLogP4.53
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.53
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]-1,3-benzodioxole-5-carboxamide
CID 135645667
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3237758
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-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2275912
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 15994544
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 136794414
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4551519
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 137156664
N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 71959468
5-(2,4-dichlorophenyl)-N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 135609226

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1364062) is N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3O)nc2c1.
What is the InChIKey of N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FTVSBMLKBOCFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-13-2-6-19-17(10-13)25-23(30-19)16-12-15(4-5-18(16)26)24-22(27)14-3-7-20-21(11-14)29-9-8-28-20/h2-7,10-12,26H,8-9H2,1H3,(H,24,27).
What are the key properties of N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1364062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).