(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C27H26N2O2 — CID 6241853

IUPAC(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1
InChIInChI=1S/C27H26N2O2/c1-17(2)21-11-7-20(8-12-21)9-14-26(30)28-23-16-22(10-6-19(23)4)27-29-24-15-18(3)5-13-25(24)31-27/h5-17H,1-4H3,(H,28,30)/b14-9+
InChIKeyZDSAWCZDFRWLOY-NTEUORMPSA-N
MW410.52 g/mol
LogP6.89
Rot. Bonds5

About (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 6241853) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID6241853
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1
InChIInChI=1S/C27H26N2O2/c1-17(2)21-11-7-20(8-12-21)9-14-26(30)28-23-16-22(10-6-19(23)4)27-29-24-15-18(3)5-13-25(24)31-27/h5-17H,1-4H3,(H,28,30)/b14-9+
InChIKeyZDSAWCZDFRWLOY-NTEUORMPSA-N
XLogP6.89
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17110685
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460
(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6061634
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6255396
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 23908779
(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
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5010027
(E)-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28677797
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
2-methyl-N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23850230
2,5-dichloro-N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23766476

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 6241853) is (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccc(C(C)C)cc4)c3)nc2c1.
What is the InChIKey of (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is ZDSAWCZDFRWLOY-NTEUORMPSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-17(2)21-11-7-20(8-12-21)9-14-26(30)28-23-16-22(10-6-19(23)4)27-29-24-15-18(3)5-13-25(24)31-27/h5-17H,1-4H3,(H,28,30)/b14-9+.
What are the key properties of (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 410.52 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 6241853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).