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

C21H14Cl2N2O4 — CID 2279820

IUPACN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4/c1-28-19-14(22)8-11(9-15(19)23)20(27)24-12-6-7-17(26)13(10-12)21-25-16-4-2-3-5-18(16)29-21/h2-10,26H,1H3,(H,24,27)
InChIKeyNSJSSRKRXPPGOS-UHFFFAOYSA-N
MW429.26 g/mol
LogP5.77
Rot. Bonds4

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

N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide (PubChem CID 2279820) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
PubChem CID2279820
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4/c1-28-19-14(22)8-11(9-15(19)23)20(27)24-12-6-7-17(26)13(10-12)21-25-16-4-2-3-5-18(16)29-21/h2-10,26H,1H3,(H,24,27)
InChIKeyNSJSSRKRXPPGOS-UHFFFAOYSA-N
XLogP5.77
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3,4,5-trimethoxybenzamide
CID 1364043
3,5-dichloro-N-[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 2281879
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-bromobenzamide
CID 2263361
S-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamoylamino] 3-chloro-4-methoxybenzenecarbothioate
CID 135801897
3-chloro-N-[4-hydroxy-3-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-4-methoxybenzamide
CID 135655445
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
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-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-1,3-benzodioxole-5-carboxamide
CID 135645667
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 3127993

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide (CID 2279820) is N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide is COc1c(Cl)cc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1Cl.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide?
The InChIKey is NSJSSRKRXPPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c1-28-19-14(22)8-11(9-15(19)23)20(27)24-12-6-7-17(26)13(10-12)21-25-16-4-2-3-5-18(16)29-21/h2-10,26H,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide?
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide has a molecular weight of 429.26 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide is sourced from PubChem (CID 2279820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).