N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

C24H17Cl3N2O3 — CID 4655937

IUPACN-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
InChIInChI=1S/C24H17Cl3N2O3/c1-13-3-7-20-21(9-13)32-24(29-20)17-12-16(5-6-18(17)26)28-22(30)8-4-14-10-15(25)11-19(27)23(14)31-2/h3-12H,1-2H3,(H,28,30)
InChIKeyHDVZGUHTCGLHFC-UHFFFAOYSA-N
MW487.77 g/mol
LogP7.42
Rot. Bonds5

About N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 4655937) has the molecular formula C24H17Cl3N2O3 and a molecular weight of 487.77 g/mol. Its IUPAC name is N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
PubChem CID4655937
Molecular FormulaC24H17Cl3N2O3
Molecular Weight487.77 g/mol
Exact Mass486.03
IUPAC NameN-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
InChIInChI=1S/C24H17Cl3N2O3/c1-13-3-7-20-21(9-13)32-24(29-20)17-12-16(5-6-18(17)26)28-22(30)8-4-14-10-15(25)11-19(27)23(14)31-2/h3-12H,1-2H3,(H,28,30)
InChIKeyHDVZGUHTCGLHFC-UHFFFAOYSA-N
XLogP7.42
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3601159
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4567482
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6059021
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3673753
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3959456
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6153578
3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 5234591
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 2067132
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 4655937) is N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1.
What is the InChIKey of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is HDVZGUHTCGLHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N2O3/c1-13-3-7-20-21(9-13)32-24(29-20)17-12-16(5-6-18(17)26)28-22(30)8-4-14-10-15(25)11-19(27)23(14)31-2/h3-12H,1-2H3,(H,28,30).
What are the key properties of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 487.77 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4655937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).