(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide

C29H23BrN2O3 — CID 17092466

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Br)cc5)o4)c3)oc2cc1C
InChIInChI=1S/C29H23BrN2O3/c1-17-4-5-21(29-32-25-14-18(2)19(3)15-27(25)35-29)16-24(17)31-28(33)13-11-23-10-12-26(34-23)20-6-8-22(30)9-7-20/h4-16H,1-3H3,(H,31,33)/b13-11+
InChIKeyYODFDGXVJOZGOK-ACCUITESSA-N
MW527.42 g/mol
LogP8.09
Rot. Bonds5

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide (PubChem CID 17092466) has the molecular formula C29H23BrN2O3 and a molecular weight of 527.42 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
PubChem CID17092466
Molecular FormulaC29H23BrN2O3
Molecular Weight527.42 g/mol
Exact Mass526.09
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Br)cc5)o4)c3)oc2cc1C
InChIInChI=1S/C29H23BrN2O3/c1-17-4-5-21(29-32-25-14-18(2)19(3)15-27(25)35-29)16-24(17)31-28(33)13-11-23-10-12-26(34-23)20-6-8-22(30)9-7-20/h4-16H,1-3H3,(H,31,33)/b13-11+
InChIKeyYODFDGXVJOZGOK-ACCUITESSA-N
XLogP8.09
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 58.09
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-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
2-(4-bromophenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 17092504
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 6152527
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
(E)-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 6050945
(E)-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 6159263
5-(4-bromophenyl)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 17116974
5-(4-chlorophenyl)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]furan-2-carboxamide
CID 17092473
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
(E)-N-[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167236
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 91683703
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 17315650

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide (CID 17092466) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide is Cc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(-c5ccc(Br)cc5)o4)c3)oc2cc1C.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?
The InChIKey is YODFDGXVJOZGOK-ACCUITESSA-N. The full InChI is InChI=1S/C29H23BrN2O3/c1-17-4-5-21(29-32-25-14-18(2)19(3)15-27(25)35-29)16-24(17)31-28(33)13-11-23-10-12-26(34-23)20-6-8-22(30)9-7-20/h4-16H,1-3H3,(H,31,33)/b13-11+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide has a molecular weight of 527.42 g/mol, XLogP of 8.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 17092466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).