(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C24H16ClN3O2 — CID 18863299

IUPAC(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc3noc(-c4ccc(Cl)cc4)c3c2)cc1
InChIInChI=1S/C24H16ClN3O2/c1-15-2-9-20(10-3-15)27-24(29)18(14-26)12-16-4-11-22-21(13-16)23(30-28-22)17-5-7-19(25)8-6-17/h2-13H,1H3,(H,27,29)/b18-12+
InChIKeyZPRPXHSEROTCHO-LDADJPATSA-N
MW413.86 g/mol
LogP6.00
Rot. Bonds4

About (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 18863299) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID18863299
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Name(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc3noc(-c4ccc(Cl)cc4)c3c2)cc1
InChIInChI=1S/C24H16ClN3O2/c1-15-2-9-20(10-3-15)27-24(29)18(14-26)12-16-4-11-22-21(13-16)23(30-28-22)17-5-7-19(25)8-6-17/h2-13H,1H3,(H,27,29)/b18-12+
InChIKeyZPRPXHSEROTCHO-LDADJPATSA-N
XLogP6.00
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 18863807
2-cyano-N-phenyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709558
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 6197597
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
2-cyano-N-(3-nitrophenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709563
2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-prop-2-enylprop-2-enamide
CID 4710345
(E)-2-cyano-3-(3-phenyl-2,1-benzoxazol-5-yl)-N-(1-phenylethyl)prop-2-enamide
CID 6196888
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 18863299) is (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc3noc(-c4ccc(Cl)cc4)c3c2)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is ZPRPXHSEROTCHO-LDADJPATSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c1-15-2-9-20(10-3-15)27-24(29)18(14-26)12-16-4-11-22-21(13-16)23(30-28-22)17-5-7-19(25)8-6-17/h2-13H,1H3,(H,27,29)/b18-12+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 413.86 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18863299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).