(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide

C21H15BrN2O3 — CID 1339097

IUPAC(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cc(-c2nc3cc(NC(=O)/C=C/c4ccco4)ccc3o2)ccc1Br
InChIInChI=1S/C21H15BrN2O3/c1-13-11-14(4-7-17(13)22)21-24-18-12-15(5-8-19(18)27-21)23-20(25)9-6-16-3-2-10-26-16/h2-12H,1H3,(H,23,25)/b9-6+
InChIKeyXTPSVHFJJXWHNY-RMKNXTFCSA-N
MW423.27 g/mol
LogP5.81
Rot. Bonds4

About (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1339097) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
PubChem CID1339097
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
SMILESCc1cc(-c2nc3cc(NC(=O)/C=C/c4ccco4)ccc3o2)ccc1Br
InChIInChI=1S/C21H15BrN2O3/c1-13-11-14(4-7-17(13)22)21-24-18-12-15(5-8-19(18)27-21)23-20(25)9-6-16-3-2-10-26-16/h2-12H,1H3,(H,23,25)/b9-6+
InChIKeyXTPSVHFJJXWHNY-RMKNXTFCSA-N
XLogP5.81
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.27
LogP ≤ 55.81
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

3-(furan-2-yl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 727013
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-3-(furan-2-yl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 782263
(Z)-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 2298621
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109866
(E)-3-(furan-2-yl)-N-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17163371
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109862
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-(furan-2-yl)prop-2-enamide
CID 171138075
N-(4-bromo-3-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 77069436
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
3-(furan-2-yl)-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 1109872
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide (CID 1339097) is (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide is Cc1cc(-c2nc3cc(NC(=O)/C=C/c4ccco4)ccc3o2)ccc1Br.
What is the InChIKey of (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is XTPSVHFJJXWHNY-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c1-13-11-14(4-7-17(13)22)21-24-18-12-15(5-8-19(18)27-21)23-20(25)9-6-16-3-2-10-26-16/h2-12H,1H3,(H,23,25)/b9-6+.
What are the key properties of (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 423.27 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromo-3-methylphenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1339097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).