methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate

C20H22ClFN2O3 — CID 137412343

IUPACmethyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate
SMILES[H]/N=C(\C=C/C=C(Cl)/C=C/C(=O)OC)c1ccc(F)c(C(=O)N(CC)CC)c1
InChIInChI=1S/C20H22ClFN2O3/c1-4-24(5-2)20(26)16-13-14(9-11-17(16)22)18(23)8-6-7-15(21)10-12-19(25)27-3/h6-13,23H,4-5H2,1-3H3/b8-6-,12-10+,15-7-,23-18+
InChIKeyISKGAYIWNPCFKX-CWXLBCSMSA-N
MW392.86 g/mol
LogP4.08
Rot. Bonds8

About methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate

methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate (PubChem CID 137412343) has the molecular formula C20H22ClFN2O3 and a molecular weight of 392.86 g/mol. Its IUPAC name is methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate
PubChem CID137412343
Molecular FormulaC20H22ClFN2O3
Molecular Weight392.86 g/mol
Exact Mass392.13
IUPAC Namemethyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate
SMILES[H]/N=C(\C=C/C=C(Cl)/C=C/C(=O)OC)c1ccc(F)c(C(=O)N(CC)CC)c1
InChIInChI=1S/C20H22ClFN2O3/c1-4-24(5-2)20(26)16-13-14(9-11-17(16)22)18(23)8-6-7-15(21)10-12-19(25)27-3/h6-13,23H,4-5H2,1-3H3/b8-6-,12-10+,15-7-,23-18+
InChIKeyISKGAYIWNPCFKX-CWXLBCSMSA-N
XLogP4.08
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate (CID 137412343) is methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate is [H]/N=C(\C=C/C=C(Cl)/C=C/C(=O)OC)c1ccc(F)c(C(=O)N(CC)CC)c1.
What is the InChIKey of methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate?
The InChIKey is ISKGAYIWNPCFKX-CWXLBCSMSA-N. The full InChI is InChI=1S/C20H22ClFN2O3/c1-4-24(5-2)20(26)16-13-14(9-11-17(16)22)18(23)8-6-7-15(21)10-12-19(25)27-3/h6-13,23H,4-5H2,1-3H3/b8-6-,12-10+,15-7-,23-18+.
What are the key properties of methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate?
methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate has a molecular weight of 392.86 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6Z)-4-chloro-8-[3-(diethylcarbamoyl)-4-fluorophenyl]-8-iminoocta-2,4,6-trienoate is sourced from PubChem (CID 137412343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).