2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid

C17H12ClFO4 — CID 9447655

IUPAC2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H12ClFO4/c18-14-2-1-3-15(19)13(14)8-9-16(20)11-4-6-12(7-5-11)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b9-8+
InChIKeyGAVGPRDUAGAKGP-CMDGGOBGSA-N
MW334.73 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid

2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid (PubChem CID 9447655) has the molecular formula C17H12ClFO4 and a molecular weight of 334.73 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
PubChem CID9447655
Molecular FormulaC17H12ClFO4
Molecular Weight334.73 g/mol
Exact Mass334.04
IUPAC Name2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H12ClFO4/c18-14-2-1-3-15(19)13(14)8-9-16(20)11-4-6-12(7-5-11)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b9-8+
InChIKeyGAVGPRDUAGAKGP-CMDGGOBGSA-N
XLogP3.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832942
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9327654
2-[4-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52920629
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetic acid
CID 9447713
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8833099
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094687
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid (CID 9447655) is 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
The InChIKey is GAVGPRDUAGAKGP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12ClFO4/c18-14-2-1-3-15(19)13(14)8-9-16(20)11-4-6-12(7-5-11)23-10-17(21)22/h1-9H,10H2,(H,21,22)/b9-8+.
What are the key properties of 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid?
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 334.73 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 9447655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).