bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate

C20H18F2O6 — CID 9010730

IUPACbis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
SMILESCOc1ccc(F)cc1COC(=O)/C=C/C(=O)OCc1cc(F)ccc1OC
InChIInChI=1S/C20H18F2O6/c1-25-17-5-3-15(21)9-13(17)11-27-19(23)7-8-20(24)28-12-14-10-16(22)4-6-18(14)26-2/h3-10H,11-12H2,1-2H3/b8-7+
InChIKeyDCRBWPFRSFWXFF-BQYQJAHWSA-N
MW392.35 g/mol
LogP3.32
Rot. Bonds8

About bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate

bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate (PubChem CID 9010730) has the molecular formula C20H18F2O6 and a molecular weight of 392.35 g/mol. Its IUPAC name is bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
PubChem CID9010730
Molecular FormulaC20H18F2O6
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Namebis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate
SMILESCOc1ccc(F)cc1COC(=O)/C=C/C(=O)OCc1cc(F)ccc1OC
InChIInChI=1S/C20H18F2O6/c1-25-17-5-3-15(21)9-13(17)11-27-19(23)7-8-20(24)28-12-14-10-16(22)4-6-18(14)26-2/h3-10H,11-12H2,1-2H3/b8-7+
InChIKeyDCRBWPFRSFWXFF-BQYQJAHWSA-N
XLogP3.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726363
(5-fluoro-2-methoxyphenyl)methyl 3-aminopropanoate
CID 94260078
(5-fluoro-2-methoxyphenyl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 8815996
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464
(5-fluoro-2-methoxyphenyl)methyl N,N-bis(sulfanylmethyl)carbamate
CID 88848186
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768

Frequently Asked Questions

What is the IUPAC name of bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate?
The IUPAC name of bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate (CID 9010730) is bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate is COc1ccc(F)cc1COC(=O)/C=C/C(=O)OCc1cc(F)ccc1OC.
What is the InChIKey of bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate?
The InChIKey is DCRBWPFRSFWXFF-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18F2O6/c1-25-17-5-3-15(21)9-13(17)11-27-19(23)7-8-20(24)28-12-14-10-16(22)4-6-18(14)26-2/h3-10H,11-12H2,1-2H3/b8-7+.
What are the key properties of bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate?
bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate has a molecular weight of 392.35 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-fluoro-2-methoxyphenyl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 9010730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).