methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate

C18H20ClF2NO3 — CID 163391028

IUPACmethyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate
SMILESCC/C=C/C(C(=O)OC)=C(\C=C(C)C)c1cc(Cl)ncc1OC(F)F
InChIInChI=1S/C18H20ClF2NO3/c1-5-6-7-12(17(23)24-4)13(8-11(2)3)14-9-16(19)22-10-15(14)25-18(20)21/h6-10,18H,5H2,1-4H3/b7-6+,13-12-
InChIKeyVAKVJFCOZYYTHJ-BWLOLTEUSA-N
MW371.81 g/mol
LogP5.20
Rot. Bonds7

About methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate

methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate (PubChem CID 163391028) has the molecular formula C18H20ClF2NO3 and a molecular weight of 371.81 g/mol. Its IUPAC name is methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate
PubChem CID163391028
Molecular FormulaC18H20ClF2NO3
Molecular Weight371.81 g/mol
Exact Mass371.11
IUPAC Namemethyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate
SMILESCC/C=C/C(C(=O)OC)=C(\C=C(C)C)c1cc(Cl)ncc1OC(F)F
InChIInChI=1S/C18H20ClF2NO3/c1-5-6-7-12(17(23)24-4)13(8-11(2)3)14-9-16(19)22-10-15(14)25-18(20)21/h6-10,18H,5H2,1-4H3/b7-6+,13-12-
InChIKeyVAKVJFCOZYYTHJ-BWLOLTEUSA-N
XLogP5.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.81
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate (CID 163391028) is methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate is CC/C=C/C(C(=O)OC)=C(\C=C(C)C)c1cc(Cl)ncc1OC(F)F.
What is the InChIKey of methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate?
The InChIKey is VAKVJFCOZYYTHJ-BWLOLTEUSA-N. The full InChI is InChI=1S/C18H20ClF2NO3/c1-5-6-7-12(17(23)24-4)13(8-11(2)3)14-9-16(19)22-10-15(14)25-18(20)21/h6-10,18H,5H2,1-4H3/b7-6+,13-12-.
What are the key properties of methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate?
methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate has a molecular weight of 371.81 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(E)-but-1-enyl]-3-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 163391028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).