2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate

C18H13ClFO5- — CID 9448682

IUPAC2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2c(F)cccc2Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H14ClFO5/c1-24-17-9-11(5-8-16(17)25-10-18(22)23)15(21)7-6-12-13(19)3-2-4-14(12)20/h2-9H,10H2,1H3,(H,22,23)/p-1/b7-6+
InChIKeyAEAHNRLSEPYKIP-VOTSOKGWSA-M
MW363.75 g/mol
LogP2.51
Rot. Bonds7

About 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate

2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate (PubChem CID 9448682) has the molecular formula C18H13ClFO5- and a molecular weight of 363.75 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
PubChem CID9448682
Molecular FormulaC18H13ClFO5-
Molecular Weight363.75 g/mol
Exact Mass363.04
IUPAC Name2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(C(=O)/C=C/c2c(F)cccc2Cl)ccc1OCC(=O)[O-]
InChIInChI=1S/C18H14ClFO5/c1-24-17-9-11(5-8-16(17)25-10-18(22)23)15(21)7-6-12-13(19)3-2-4-14(12)20/h2-9H,10H2,1H3,(H,22,23)/p-1/b7-6+
InChIKeyAEAHNRLSEPYKIP-VOTSOKGWSA-M
XLogP2.51
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
2-[4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 8882805
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 8856878
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832942
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate (CID 9448682) is 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate is COc1cc(C(=O)/C=C/c2c(F)cccc2Cl)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
The InChIKey is AEAHNRLSEPYKIP-VOTSOKGWSA-M. The full InChI is InChI=1S/C18H14ClFO5/c1-24-17-9-11(5-8-16(17)25-10-18(22)23)15(21)7-6-12-13(19)3-2-4-14(12)20/h2-9H,10H2,1H3,(H,22,23)/p-1/b7-6+.
What are the key properties of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate?
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate has a molecular weight of 363.75 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 9448682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).