3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C22H18N2O3 — CID 1109872

IUPAC3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCc1ccc2oc(-c3cccc(NC(=O)C=Cc4ccco4)c3C)nc2c1
InChIInChI=1S/C22H18N2O3/c1-14-8-10-20-19(13-14)24-22(27-20)17-6-3-7-18(15(17)2)23-21(25)11-9-16-5-4-12-26-16/h3-13H,1-2H3,(H,23,25)
InChIKeyYAVQEQYKUVDOGI-UHFFFAOYSA-N
MW358.40 g/mol
LogP5.36
Rot. Bonds4

About 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 1109872) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
PubChem CID1109872
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCc1ccc2oc(-c3cccc(NC(=O)C=Cc4ccco4)c3C)nc2c1
InChIInChI=1S/C22H18N2O3/c1-14-8-10-20-19(13-14)24-22(27-20)17-6-3-7-18(15(17)2)23-21(25)11-9-16-5-4-12-26-16/h3-13H,1-2H3,(H,23,25)
InChIKeyYAVQEQYKUVDOGI-UHFFFAOYSA-N
XLogP5.36
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1344844
(E)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1363089
(E)-3-(furan-2-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 782263
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109866
2-cyano-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 168522807
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109862
3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
3-(3-bromo-4-methoxyphenyl)-N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4574166
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-(furan-2-yl)prop-2-enamide
CID 171138075
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
2-[[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544011

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 1109872) is 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is Cc1ccc2oc(-c3cccc(NC(=O)C=Cc4ccco4)c3C)nc2c1.
What is the InChIKey of 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is YAVQEQYKUVDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-14-8-10-20-19(13-14)24-22(27-20)17-6-3-7-18(15(17)2)23-21(25)11-9-16-5-4-12-26-16/h3-13H,1-2H3,(H,23,25).
What are the key properties of 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 358.40 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 1109872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).