methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate

C19H23FO4 — CID 163665764

IUPACmethyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate
SMILESC/C=C(\C=C(/CF)C1=CC(C)OC2C=CC(C(=O)OC)=CC12)OC
InChIInChI=1S/C19H23FO4/c1-5-15(22-3)9-14(11-20)16-8-12(2)24-18-7-6-13(10-17(16)18)19(21)23-4/h5-10,12,17-18H,11H2,1-4H3/b14-9+,15-5+
InChIKeyIYHUJWOAWBGAOM-VEXXMUSYSA-N
MW334.39 g/mol
LogP3.43
Rot. Bonds5

About methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate

methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate (PubChem CID 163665764) has the molecular formula C19H23FO4 and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate
PubChem CID163665764
Molecular FormulaC19H23FO4
Molecular Weight334.39 g/mol
Exact Mass334.16
IUPAC Namemethyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate
SMILESC/C=C(\C=C(/CF)C1=CC(C)OC2C=CC(C(=O)OC)=CC12)OC
InChIInChI=1S/C19H23FO4/c1-5-15(22-3)9-14(11-20)16-8-12(2)24-18-7-6-13(10-17(16)18)19(21)23-4/h5-10,12,17-18H,11H2,1-4H3/b14-9+,15-5+
InChIKeyIYHUJWOAWBGAOM-VEXXMUSYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate?
The IUPAC name of methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate (CID 163665764) is methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate is C/C=C(\C=C(/CF)C1=CC(C)OC2C=CC(C(=O)OC)=CC12)OC.
What is the InChIKey of methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate?
The InChIKey is IYHUJWOAWBGAOM-VEXXMUSYSA-N. The full InChI is InChI=1S/C19H23FO4/c1-5-15(22-3)9-14(11-20)16-8-12(2)24-18-7-6-13(10-17(16)18)19(21)23-4/h5-10,12,17-18H,11H2,1-4H3/b14-9+,15-5+.
What are the key properties of methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate?
methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2Z,4E)-1-fluoro-4-methoxyhexa-2,4-dien-2-yl]-2-methyl-4a,8a-dihydro-2H-chromene-6-carboxylate is sourced from PubChem (CID 163665764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).