ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate

C16H11Cl2F2N3O3 — CID 135518665

IUPACethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccncc1F)=C(\O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H11Cl2F2N3O3/c1-2-26-16(25)9(6-22-12-3-4-21-7-11(12)20)13(24)8-5-10(19)15(18)23-14(8)17/h3-7,24H,2H2,1H3/b13-9-,22-6+
InChIKeyIPUUZBDSJCTROF-GCMFYLSSSA-N
MW402.18 g/mol
LogP4.30
Rot. Bonds5

About ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate

ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate (PubChem CID 135518665) has the molecular formula C16H11Cl2F2N3O3 and a molecular weight of 402.18 g/mol. Its IUPAC name is ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
PubChem CID135518665
Molecular FormulaC16H11Cl2F2N3O3
Molecular Weight402.18 g/mol
Exact Mass401.01
IUPAC Nameethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccncc1F)=C(\O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C16H11Cl2F2N3O3/c1-2-26-16(25)9(6-22-12-3-4-21-7-11(12)20)13(24)8-5-10(19)15(18)23-14(8)17/h3-7,24H,2H2,1H3/b13-9-,22-6+
InChIKeyIPUUZBDSJCTROF-GCMFYLSSSA-N
XLogP4.30
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.18
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate (CID 135518665) is ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/c1ccncc1F)=C(\O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate?
The InChIKey is IPUUZBDSJCTROF-GCMFYLSSSA-N. The full InChI is InChI=1S/C16H11Cl2F2N3O3/c1-2-26-16(25)9(6-22-12-3-4-21-7-11(12)20)13(24)8-5-10(19)15(18)23-14(8)17/h3-7,24H,2H2,1H3/b13-9-,22-6+.
What are the key properties of ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate?
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate has a molecular weight of 402.18 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135518665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).