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

C24H18N2O4 — CID 135579943

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3O)oc2cc1C
InChIInChI=1S/C24H18N2O4/c1-13-9-18-21(10-14(13)2)30-24(26-18)17-8-7-16(12-19(17)27)25-23(28)22-11-15-5-3-4-6-20(15)29-22/h3-12,27H,1-2H3,(H,25,28)
InChIKeyAPMWAIHQIMCNSA-UHFFFAOYSA-N
MW398.42 g/mol
LogP5.82
Rot. Bonds3

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

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide (PubChem CID 135579943) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide
PubChem CID135579943
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3O)oc2cc1C
InChIInChI=1S/C24H18N2O4/c1-13-9-18-21(10-14(13)2)30-24(26-18)17-8-7-16(12-19(17)27)25-23(28)22-11-15-5-3-4-6-20(15)29-22/h3-12,27H,1-2H3,(H,25,28)
InChIKeyAPMWAIHQIMCNSA-UHFFFAOYSA-N
XLogP5.82
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-hydroxy-4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 135654760
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 1366787
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
CID 135670461
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
CID 135700294
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-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzofuran-2-carboxamide
CID 17163340
3-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-ethoxybenzamide
CID 135698032
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-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide (CID 135579943) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide is Cc1cc2nc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3O)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is APMWAIHQIMCNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-13-9-18-21(10-14(13)2)30-24(26-18)17-8-7-16(12-19(17)27)25-23(28)22-11-15-5-3-4-6-20(15)29-22/h3-12,27H,1-2H3,(H,25,28).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 135579943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).