1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C20H16F2O5 — CID 27898901

IUPAC1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc3ccccc3o2)ccc1OC(F)F
InChIInChI=1S/C20H16F2O5/c1-24-18-10-13(6-8-17(18)27-20(21)22)7-9-19(23)25-12-15-11-14-4-2-3-5-16(14)26-15/h2-11,20H,12H2,1H3/b9-7+
InChIKeyFUAHKRXQOSDYJQ-VQHVLOKHSA-N
MW374.34 g/mol
LogP4.80
Rot. Bonds7

About 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 27898901) has the molecular formula C20H16F2O5 and a molecular weight of 374.34 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID27898901
Molecular FormulaC20H16F2O5
Molecular Weight374.34 g/mol
Exact Mass374.10
IUPAC Name1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2cc3ccccc3o2)ccc1OC(F)F
InChIInChI=1S/C20H16F2O5/c1-24-18-10-13(6-8-17(18)27-20(21)22)7-9-19(23)25-12-15-11-14-4-2-3-5-16(14)26-15/h2-11,20H,12H2,1H3/b9-7+
InChIKeyFUAHKRXQOSDYJQ-VQHVLOKHSA-N
XLogP4.80
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8939747
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
(2-oxo-2-phenothiazin-10-ylethyl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3343063
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199196
methyl 5-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 7726518
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 27898901) is 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cc3ccccc3o2)ccc1OC(F)F.
What is the InChIKey of 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is FUAHKRXQOSDYJQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16F2O5/c1-24-18-10-13(6-8-17(18)27-20(21)22)7-9-19(23)25-12-15-11-14-4-2-3-5-16(14)26-15/h2-11,20H,12H2,1H3/b9-7+.
What are the key properties of 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 374.34 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 27898901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).