N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C26H19ClN2O3 — CID 3381249

IUPACN-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5o4)c3)o2)cc1C
InChIInChI=1S/C26H19ClN2O3/c1-15-7-8-17(13-16(15)2)22-11-12-24(31-22)25(30)28-18-9-10-20(27)19(14-18)26-29-21-5-3-4-6-23(21)32-26/h3-14H,1-2H3,(H,28,30)
InChIKeyPEKDLRNJOPMPKL-UHFFFAOYSA-N
MW442.90 g/mol
LogP7.28
Rot. Bonds4

About N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 3381249) has the molecular formula C26H19ClN2O3 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID3381249
Molecular FormulaC26H19ClN2O3
Molecular Weight442.90 g/mol
Exact Mass442.11
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5o4)c3)o2)cc1C
InChIInChI=1S/C26H19ClN2O3/c1-15-7-8-17(13-16(15)2)22-11-12-24(31-22)25(30)28-18-9-10-20(27)19(14-18)26-29-21-5-3-4-6-23(21)32-26/h3-14H,1-2H3,(H,28,30)
InChIKeyPEKDLRNJOPMPKL-UHFFFAOYSA-N
XLogP7.28
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4279841
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
5-(4-chlorophenyl)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 3124271
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 43914121
N-[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]-5-(3-chloro-4-fluorophenyl)furan-2-carboxamide
CID 43914414
5-(3,4-dimethylphenyl)-N-naphthalen-2-ylfuran-2-carboxamide
CID 4600572
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 1348589
N-[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 43914043
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
N-dibenzofuran-3-yl-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3556398
5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 4271036

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 3381249) is N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5o4)c3)o2)cc1C.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is PEKDLRNJOPMPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O3/c1-15-7-8-17(13-16(15)2)22-11-12-24(31-22)25(30)28-18-9-10-20(27)19(14-18)26-29-21-5-3-4-6-23(21)32-26/h3-14H,1-2H3,(H,28,30).
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 3381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).