(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C18H17FO4 — CID 8664716

IUPAC(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccccc2F)cc(OC)c1
InChIInChI=1S/C18H17FO4/c1-21-15-9-13(10-16(11-15)22-2)7-8-18(20)23-12-14-5-3-4-6-17(14)19/h3-11H,12H2,1-2H3/b8-7+
InChIKeyLVAYJKCILZXVQF-BQYQJAHWSA-N
MW316.33 g/mol
LogP3.60
Rot. Bonds6

About (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664716) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664716
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccccc2F)cc(OC)c1
InChIInChI=1S/C18H17FO4/c1-21-15-9-13(10-16(11-15)22-2)7-8-18(20)23-12-14-5-3-4-6-17(14)19/h3-11H,12H2,1-2H3/b8-7+
InChIKeyLVAYJKCILZXVQF-BQYQJAHWSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
(2-fluorophenyl)methyl 3,5-dimethoxybenzoate
CID 23993945
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9011066
N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 9084759
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
[2,5-dimethoxy-4-[3-(4-methoxyphenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 74061768
prop-2-ynyl (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685011
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
(2-fluorophenyl)methyl prop-2-enoate
CID 66714923

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664716) is (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2ccccc2F)cc(OC)c1.
What is the InChIKey of (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is LVAYJKCILZXVQF-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17FO4/c1-21-15-9-13(10-16(11-15)22-2)7-8-18(20)23-12-14-5-3-4-6-17(14)19/h3-11H,12H2,1-2H3/b8-7+.
What are the key properties of (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 316.33 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).