N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C31H26Cl2N2O3 — CID 5128252

IUPACN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1
InChIInChI=1S/C31H26Cl2N2O3/c1-4-18(2)20-10-13-28-26(16-20)35-31(38-28)21-9-8-19(3)25(17-21)34-29(36)15-12-22-11-14-27(37-22)23-6-5-7-24(32)30(23)33/h5-18H,4H2,1-3H3,(H,34,36)
InChIKeyCTEJOITUWVMKFZ-UHFFFAOYSA-N
MW545.47 g/mol
LogP9.54
Rot. Bonds7

About N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 5128252) has the molecular formula C31H26Cl2N2O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID5128252
Molecular FormulaC31H26Cl2N2O3
Molecular Weight545.47 g/mol
Exact Mass544.13
IUPAC NameN-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1
InChIInChI=1S/C31H26Cl2N2O3/c1-4-18(2)20-10-13-28-26(16-20)35-31(38-28)21-9-8-19(3)25(17-21)34-29(36)15-12-22-11-14-27(37-22)23-6-5-7-24(32)30(23)33/h5-18H,4H2,1-3H3,(H,34,36)
InChIKeyCTEJOITUWVMKFZ-UHFFFAOYSA-N
XLogP9.54
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3547133
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 5032761
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
(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318721
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 4025058
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3927854
N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3896559
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3877808
(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
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4574364
(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
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 5124951

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 5128252) is N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is CCC(C)c1ccc2oc(-c3ccc(C)c(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1.
What is the InChIKey of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CTEJOITUWVMKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O3/c1-4-18(2)20-10-13-28-26(16-20)35-31(38-28)21-9-8-19(3)25(17-21)34-29(36)15-12-22-11-14-27(37-22)23-6-5-7-24(32)30(23)33/h5-18H,4H2,1-3H3,(H,34,36).
What are the key properties of N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 545.47 g/mol, XLogP of 9.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 5128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).