methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate

C20H21ClFN3O3 — CID 137412235

IUPACmethyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate
SMILES[H]/N=C(\C=C/C=C(Cl)/C=C/C(=O)OC)c1ccc(C(=O)N2CCNCC2)cc1F
InChIInChI=1S/C20H21ClFN3O3/c1-28-19(26)8-6-15(21)3-2-4-18(23)16-7-5-14(13-17(16)22)20(27)25-11-9-24-10-12-25/h2-8,13,23-24H,9-12H2,1H3/b4-2-,8-6+,15-3-,23-18+
InChIKeyMAICHPLYQISPFW-ARIUVXDXSA-N
MW405.86 g/mol
LogP2.65
Rot. Bonds6

About methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate

methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate (PubChem CID 137412235) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate
PubChem CID137412235
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Namemethyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate
SMILES[H]/N=C(\C=C/C=C(Cl)/C=C/C(=O)OC)c1ccc(C(=O)N2CCNCC2)cc1F
InChIInChI=1S/C20H21ClFN3O3/c1-28-19(26)8-6-15(21)3-2-4-18(23)16-7-5-14(13-17(16)22)20(27)25-11-9-24-10-12-25/h2-8,13,23-24H,9-12H2,1H3/b4-2-,8-6+,15-3-,23-18+
InChIKeyMAICHPLYQISPFW-ARIUVXDXSA-N
XLogP2.65
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate (CID 137412235) is methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate is [H]/N=C(\C=C/C=C(Cl)/C=C/C(=O)OC)c1ccc(C(=O)N2CCNCC2)cc1F.
What is the InChIKey of methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate?
The InChIKey is MAICHPLYQISPFW-ARIUVXDXSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-28-19(26)8-6-15(21)3-2-4-18(23)16-7-5-14(13-17(16)22)20(27)25-11-9-24-10-12-25/h2-8,13,23-24H,9-12H2,1H3/b4-2-,8-6+,15-3-,23-18+.
What are the key properties of methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate?
methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate has a molecular weight of 405.86 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6Z)-4-chloro-8-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]-8-iminoocta-2,4,6-trienoate is sourced from PubChem (CID 137412235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).