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

C26H23ClN2O2 — CID 54858944

IUPAC(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cc3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C26H23ClN2O2/c1-17(2)20-8-3-18(4-9-20)7-14-25(30)28-22-11-5-19(6-12-22)15-26-29-23-16-21(27)10-13-24(23)31-26/h3-14,16-17H,15H2,1-2H3,(H,28,30)/b14-7+
InChIKeyTWGRSIDLHDXYGK-VGOFMYFVSA-N
MW430.94 g/mol
LogP6.85
Rot. Bonds6

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

(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 54858944) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID54858944
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cc3nc4cc(Cl)ccc4o3)cc2)cc1
InChIInChI=1S/C26H23ClN2O2/c1-17(2)20-8-3-18(4-9-20)7-14-25(30)28-22-11-5-19(6-12-22)15-26-29-23-16-21(27)10-13-24(23)31-26/h3-14,16-17H,15H2,1-2H3,(H,28,30)/b14-7+
InChIKeyTWGRSIDLHDXYGK-VGOFMYFVSA-N
XLogP6.85
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.85
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

N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
CID 54857895
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]butanamide
CID 54857866
(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775908
(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6061634
4-ethyl-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857952
(E)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858919
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6255396
2-(2-chlorophenoxy)-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54859006
2-(4-chlorophenyl)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858538
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858481
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 54858944) is (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cc3nc4cc(Cl)ccc4o3)cc2)cc1.
What is the InChIKey of (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is TWGRSIDLHDXYGK-VGOFMYFVSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-17(2)20-8-3-18(4-9-20)7-14-25(30)28-22-11-5-19(6-12-22)15-26-29-23-16-21(27)10-13-24(23)31-26/h3-14,16-17H,15H2,1-2H3,(H,28,30)/b14-7+.
What are the key properties of (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 430.94 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 54858944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).