[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

C25H21ClO4 — CID 175219832

IUPAC[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(C=CC(=O)c2ccccc2C)cc1
InChIInChI=1S/C25H21ClO4/c1-17-5-3-4-6-22(17)23(27)13-9-19-7-11-21(12-8-19)30-25(28)16-29-24-14-10-20(26)15-18(24)2/h3-15H,16H2,1-2H3
InChIKeyRFTSZZWQRQDYAT-UHFFFAOYSA-N
MW420.89 g/mol
LogP5.84
Rot. Bonds7

About [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate

[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 175219832) has the molecular formula C25H21ClO4 and a molecular weight of 420.89 g/mol. Its IUPAC name is [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID175219832
Molecular FormulaC25H21ClO4
Molecular Weight420.89 g/mol
Exact Mass420.11
IUPAC Name[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1ccc(C=CC(=O)c2ccccc2C)cc1
InChIInChI=1S/C25H21ClO4/c1-17-5-3-4-6-22(17)23(27)13-9-19-7-11-21(12-8-19)30-25(28)16-29-24-14-10-20(26)15-18(24)2/h3-15H,16H2,1-2H3
InChIKeyRFTSZZWQRQDYAT-UHFFFAOYSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.84
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

[2-bromo-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 175221092
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 175220650
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
[4-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 4073981
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
[4-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 6248961
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 175219832) is [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(C=CC(=O)c2ccccc2C)cc1.
What is the InChIKey of [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is RFTSZZWQRQDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO4/c1-17-5-3-4-6-22(17)23(27)13-9-19-7-11-21(12-8-19)30-25(28)16-29-24-14-10-20(26)15-18(24)2/h3-15H,16H2,1-2H3.
What are the key properties of [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate?
[4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 420.89 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 175219832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).