methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate

C22H25F2NO3 — CID 86745843

IUPACmethyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate
SMILESCOC(=O)/C(F)=C/C(F)=C/CCCCCCCOc1ccc2ccccc2n1
InChIInChI=1S/C22H25F2NO3/c1-27-22(26)19(24)16-18(23)11-6-4-2-3-5-9-15-28-21-14-13-17-10-7-8-12-20(17)25-21/h7-8,10-14,16H,2-6,9,15H2,1H3/b18-11-,19-16-
InChIKeyXSHNPTWQDWCWGJ-GVPHMVRHSA-N
MW389.44 g/mol
LogP5.83
Rot. Bonds11

About methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate

methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate (PubChem CID 86745843) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate
PubChem CID86745843
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Namemethyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate
SMILESCOC(=O)/C(F)=C/C(F)=C/CCCCCCCOc1ccc2ccccc2n1
InChIInChI=1S/C22H25F2NO3/c1-27-22(26)19(24)16-18(23)11-6-4-2-3-5-9-15-28-21-14-13-17-10-7-8-12-20(17)25-21/h7-8,10-14,16H,2-6,9,15H2,1H3/b18-11-,19-16-
InChIKeyXSHNPTWQDWCWGJ-GVPHMVRHSA-N
XLogP5.83
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-difluoro-N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 54230906
(2E,4Z)-4-fluoro-N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 22843999
(Z)-3-fluoro-11-quinolin-2-yloxyundec-3-en-2-ol
CID 67804160
8-quinolin-2-yloxyoctanal
CID 19898648
3-methyl-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 57001868
(2E,4E)-N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienamide
CID 19898632
11-quinolin-2-yloxyundecan-2-one
CID 19898708
N-(2-methylpropyl)-12-quinolin-2-yloxydodeca-2,4-dienethioamide
CID 54155202
2-quinolin-2-yloxyethanol
CID 19898678
2-quinolin-2-yloxyethanamine
CID 62348403
2-[2-(2-quinolin-2-yloxyethoxy)ethoxy]ethanol
CID 142628371
2-pentoxyquinoline;1H-quinazolin-2-one
CID 174765854

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate?
The IUPAC name of methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate (CID 86745843) is methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate?
The canonical SMILES for methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate is COC(=O)/C(F)=C/C(F)=C/CCCCCCCOc1ccc2ccccc2n1.
What is the InChIKey of methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate?
The InChIKey is XSHNPTWQDWCWGJ-GVPHMVRHSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-27-22(26)19(24)16-18(23)11-6-4-2-3-5-9-15-28-21-14-13-17-10-7-8-12-20(17)25-21/h7-8,10-14,16H,2-6,9,15H2,1H3/b18-11-,19-16-.
What are the key properties of methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate?
methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate has a molecular weight of 389.44 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-2,4-difluoro-12-quinolin-2-yloxydodeca-2,4-dienoate is sourced from PubChem (CID 86745843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).