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

C27H26N2O2 — CID 6061634

IUPAC(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)c1
InChIInChI=1S/C27H26N2O2/c1-17(2)21-8-5-20(6-9-21)7-12-26(30)28-23-10-11-25-24(16-23)29-27(31-25)22-14-18(3)13-19(4)15-22/h5-17H,1-4H3,(H,28,30)/b12-7+
InChIKeyMLBGYLOHAWKURK-KPKJPENVSA-N
MW410.52 g/mol
LogP6.89
Rot. Bonds5

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

(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 6061634) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID6061634
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)c1
InChIInChI=1S/C27H26N2O2/c1-17(2)21-8-5-20(6-9-21)7-12-26(30)28-23-10-11-25-24(16-23)29-27(31-25)22-14-18(3)13-19(4)15-22/h5-17H,1-4H3,(H,28,30)/b12-7+
InChIKeyMLBGYLOHAWKURK-KPKJPENVSA-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-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6255396
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6241853
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4567482
(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)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879
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-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
3-methyl-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127491
(E)-N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17219741
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1397296
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858944

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 6061634) is (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1cc(C)cc(-c2nc3cc(NC(=O)/C=C/c4ccc(C(C)C)cc4)ccc3o2)c1.
What is the InChIKey of (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is MLBGYLOHAWKURK-KPKJPENVSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-17(2)21-8-5-20(6-9-21)7-12-26(30)28-23-10-11-25-24(16-23)29-27(31-25)22-14-18(3)13-19(4)15-22/h5-17H,1-4H3,(H,28,30)/b12-7+.
What are the key properties of (E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-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-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 6061634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).