(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide

C25H21ClN2O2 — CID 17163538

IUPAC(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide
SMILESCc1cc2nc(-c3ccc(CNC(=O)/C=C/c4ccc(Cl)cc4)cc3)oc2cc1C
InChIInChI=1S/C25H21ClN2O2/c1-16-13-22-23(14-17(16)2)30-25(28-22)20-8-3-19(4-9-20)15-27-24(29)12-7-18-5-10-21(26)11-6-18/h3-14H,15H2,1-2H3,(H,27,29)/b12-7+
InChIKeyXPNZSOLKXIAJEL-KPKJPENVSA-N
MW416.91 g/mol
LogP6.09
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide (PubChem CID 17163538) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide
PubChem CID17163538
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide
SMILESCc1cc2nc(-c3ccc(CNC(=O)/C=C/c4ccc(Cl)cc4)cc3)oc2cc1C
InChIInChI=1S/C25H21ClN2O2/c1-16-13-22-23(14-17(16)2)30-25(28-22)20-8-3-19(4-9-20)15-27-24(29)12-7-18-5-10-21(26)11-6-18/h3-14H,15H2,1-2H3,(H,27,29)/b12-7+
InChIKeyXPNZSOLKXIAJEL-KPKJPENVSA-N
XLogP6.09
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

2,5-dichloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]benzamide
CID 17163454
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 17163439
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
5-(4-chlorophenyl)-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 17078844
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-3-methoxybenzamide
CID 17163458
2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
(E)-3-(4-chlorophenyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 2276241

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide (CID 17163538) is (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide is Cc1cc2nc(-c3ccc(CNC(=O)/C=C/c4ccc(Cl)cc4)cc3)oc2cc1C.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is XPNZSOLKXIAJEL-KPKJPENVSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-16-13-22-23(14-17(16)2)30-25(28-22)20-8-3-19(4-9-20)15-27-24(29)12-7-18-5-10-21(26)11-6-18/h3-14H,15H2,1-2H3,(H,27,29)/b12-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 416.91 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 17163538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).