[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate

C24H18Cl2O4 — CID 175220650

IUPAC[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C24H18Cl2O4/c1-16-2-7-18(8-3-16)22(27)12-6-17-4-10-20(11-5-17)30-24(28)15-29-23-13-9-19(25)14-21(23)26/h2-14H,15H2,1H3
InChIKeySHBCAGIVLXBWIU-UHFFFAOYSA-N
MW441.31 g/mol
LogP6.18
Rot. Bonds7

About [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 175220650) has the molecular formula C24H18Cl2O4 and a molecular weight of 441.31 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID175220650
Molecular FormulaC24H18Cl2O4
Molecular Weight441.31 g/mol
Exact Mass440.06
IUPAC Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C24H18Cl2O4/c1-16-2-7-18(8-3-16)22(27)12-6-17-4-10-20(11-5-17)30-24(28)15-29-23-13-9-19(25)14-21(23)26/h2-14H,15H2,1H3
InChIKeySHBCAGIVLXBWIU-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17160841
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175219832
[(Z)-(4-methylphenyl)methylideneamino] 2-(2,4-dichlorophenoxy)acetate
CID 5398332
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19179674
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
CID 6011290
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate (CID 175220650) is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate is Cc1ccc(C(=O)C=Cc2ccc(OC(=O)COc3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is SHBCAGIVLXBWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2O4/c1-16-2-7-18(8-3-16)22(27)12-6-17-4-10-20(11-5-17)30-24(28)15-29-23-13-9-19(25)14-21(23)26/h2-14H,15H2,1H3.
What are the key properties of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate?
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 441.31 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 175220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).