(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

C28H20Cl2N2O3 — CID 6050945

IUPAC(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
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2c1
InChIInChI=1S/C28H20Cl2N2O3/c1-16-3-10-23-26(13-16)35-28(32-23)19-6-9-21(29)24(15-19)31-27(33)12-8-20-7-11-25(34-20)18-5-4-17(2)22(30)14-18/h3-15H,1-2H3,(H,31,33)/b12-8+
InChIKeyFBPWIRKVYGIKHX-XYOKQWHBSA-N
MW503.39 g/mol
LogP8.33
Rot. Bonds5

About (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

(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 (PubChem CID 6050945) has the molecular formula C28H20Cl2N2O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6050945
Molecular FormulaC28H20Cl2N2O3
Molecular Weight503.39 g/mol
Exact Mass502.09
IUPAC Name(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
SMILESCc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2c1
InChIInChI=1S/C28H20Cl2N2O3/c1-16-3-10-23-26(13-16)35-28(32-23)19-6-9-21(29)24(15-19)31-27(33)12-8-20-7-11-25(34-20)18-5-4-17(2)22(30)14-18/h3-15H,1-2H3,(H,31,33)/b12-8+
InChIKeyFBPWIRKVYGIKHX-XYOKQWHBSA-N
XLogP8.33
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 58.33
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

(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
(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
(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
3-chloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-methylbenzamide
CID 4518075
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3562880
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5010027
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(2,4-dichlorophenyl)prop-2-enamide
CID 19631584
(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 23101090
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 5124951
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)c3)oc2c1.
What is the InChIKey of (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?
The InChIKey is FBPWIRKVYGIKHX-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H20Cl2N2O3/c1-16-3-10-23-26(13-16)35-28(32-23)19-6-9-21(29)24(15-19)31-27(33)12-8-20-7-11-25(34-20)18-5-4-17(2)22(30)14-18/h3-15H,1-2H3,(H,31,33)/b12-8+.
What are the key properties of (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?
(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 has a molecular weight of 503.39 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6050945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).