(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C27H20N2O4 — CID 17313409

IUPAC(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1
InChIInChI=1S/C27H20N2O4/c1-31-22-12-15-25-23(17-22)29-27(33-25)19-7-9-20(10-8-19)28-26(30)16-13-21-11-14-24(32-21)18-5-3-2-4-6-18/h2-17H,1H3,(H,28,30)/b16-13+
InChIKeyLNOAXKGFPGQLEN-DTQAZKPQSA-N
MW436.47 g/mol
LogP6.42
Rot. Bonds6

About (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17313409) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17313409
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1
InChIInChI=1S/C27H20N2O4/c1-31-22-12-15-25-23(17-22)29-27(33-25)19-7-9-20(10-8-19)28-26(30)16-13-21-11-14-24(32-21)18-5-3-2-4-6-18/h2-17H,1H3,(H,28,30)/b16-13+
InChIKeyLNOAXKGFPGQLEN-DTQAZKPQSA-N
XLogP6.42
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 46500842
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274506
(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17128518
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169197
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-phenoxyacetamide
CID 4679023
4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5017384
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-phenylfuran-2-carboxamide
CID 17092650
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17313409) is (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is COc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5ccccc5)o4)cc3)nc2c1.
What is the InChIKey of (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is LNOAXKGFPGQLEN-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-31-22-12-15-25-23(17-22)29-27(33-25)19-7-9-20(10-8-19)28-26(30)16-13-21-11-14-24(32-21)18-5-3-2-4-6-18/h2-17H,1H3,(H,28,30)/b16-13+.
What are the key properties of (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 436.47 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17313409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).