ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate

C23H17Cl2FN2O3 — CID 135546184

IUPACethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)c(Cl)c1)=C(\O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C23H17Cl2FN2O3/c1-2-31-23(30)18(13-28-16-4-6-19(24)20(25)12-16)22(29)17-5-3-15(11-21(17)26)14-7-9-27-10-8-14/h3-13,29H,2H2,1H3/b22-18-,28-13+
InChIKeyLRWNOKXOPXRFAU-BXCAIUMKSA-N
MW459.30 g/mol
LogP6.43
Rot. Bonds6

About ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate (PubChem CID 135546184) has the molecular formula C23H17Cl2FN2O3 and a molecular weight of 459.30 g/mol. Its IUPAC name is ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
PubChem CID135546184
Molecular FormulaC23H17Cl2FN2O3
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Nameethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(Cl)c(Cl)c1)=C(\O)c1ccc(-c2ccncc2)cc1F
InChIInChI=1S/C23H17Cl2FN2O3/c1-2-31-23(30)18(13-28-16-4-6-19(24)20(25)12-16)22(29)17-5-3-15(11-21(17)26)14-7-9-27-10-8-14/h3-13,29H,2H2,1H3/b22-18-,28-13+
InChIKeyLRWNOKXOPXRFAU-BXCAIUMKSA-N
XLogP6.43
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate (CID 135546184) is ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccc(Cl)c(Cl)c1)=C(\O)c1ccc(-c2ccncc2)cc1F.
What is the InChIKey of ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
The InChIKey is LRWNOKXOPXRFAU-BXCAIUMKSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O3/c1-2-31-23(30)18(13-28-16-4-6-19(24)20(25)12-16)22(29)17-5-3-15(11-21(17)26)14-7-9-27-10-8-14/h3-13,29H,2H2,1H3/b22-18-,28-13+.
What are the key properties of ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate has a molecular weight of 459.30 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(3,4-dichlorophenyl)iminomethyl]-3-(2-fluoro-4-pyridin-4-ylphenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135546184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).