(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C30H24Cl2N2O3 — CID 17318721

IUPAC(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3)nc2c1
InChIInChI=1S/C30H24Cl2N2O3/c1-3-18(2)20-6-11-28-26(16-20)34-30(37-28)19-4-7-24(8-5-19)33-29(35)13-10-25-9-12-27(36-25)21-14-22(31)17-23(32)15-21/h4-18H,3H2,1-2H3,(H,33,35)/b13-10+
InChIKeyPGAVBLOUZHFIHH-JLHYYAGUSA-N
MW531.44 g/mol
LogP9.23
Rot. Bonds7

About (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17318721) has the molecular formula C30H24Cl2N2O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17318721
Molecular FormulaC30H24Cl2N2O3
Molecular Weight531.44 g/mol
Exact Mass530.12
IUPAC Name(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3)nc2c1
InChIInChI=1S/C30H24Cl2N2O3/c1-3-18(2)20-6-11-28-26(16-20)34-30(37-28)19-4-7-24(8-5-19)33-29(35)13-10-25-9-12-27(36-25)21-14-22(31)17-23(32)15-21/h4-18H,3H2,1-2H3,(H,33,35)/b13-10+
InChIKeyPGAVBLOUZHFIHH-JLHYYAGUSA-N
XLogP9.23
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 59.23
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-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28873736
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
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116925
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 40862933
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116915
(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)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117175
(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 27235888
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6169787
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is CCC(C)c1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3)nc2c1.
What is the InChIKey of (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is PGAVBLOUZHFIHH-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H24Cl2N2O3/c1-3-18(2)20-6-11-28-26(16-20)34-30(37-28)19-4-7-24(8-5-19)33-29(35)13-10-25-9-12-27(36-25)21-14-22(31)17-23(32)15-21/h4-18H,3H2,1-2H3,(H,33,35)/b13-10+.
What are the key properties of (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 531.44 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17318721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).