2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid

C17H13ClO4 — CID 8833099

IUPAC2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClO4/c18-15-4-2-1-3-14(15)16(19)10-7-12-5-8-13(9-6-12)22-11-17(20)21/h1-10H,11H2,(H,20,21)/b10-7+
InChIKeyQMKUGHKTMDTGCE-JXMROGBWSA-N
MW316.74 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 8833099) has the molecular formula C17H13ClO4 and a molecular weight of 316.74 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID8833099
Molecular FormulaC17H13ClO4
Molecular Weight316.74 g/mol
Exact Mass316.05
IUPAC Name2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClO4/c18-15-4-2-1-3-14(15)16(19)10-7-12-5-8-13(9-6-12)22-11-17(20)21/h1-10H,11H2,(H,20,21)/b10-7+
InChIKeyQMKUGHKTMDTGCE-JXMROGBWSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.70
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

(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
2-[4-[(E)-3-amino-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 170876536
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 24561750
2-[4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 7973015
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
(E)-1-(4-bromophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 175919644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 8833099) is 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is QMKUGHKTMDTGCE-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13ClO4/c18-15-4-2-1-3-14(15)16(19)10-7-12-5-8-13(9-6-12)22-11-17(20)21/h1-10H,11H2,(H,20,21)/b10-7+.
What are the key properties of 2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 316.74 g/mol, XLogP of 3.70, 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-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 8833099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).