[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate

C25H22Cl2O4 — CID 110175364

IUPAC[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)c(C)c2)c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C25H22Cl2O4/c1-14-11-18(6-9-23(14)30-16(3)28)25(20-5-8-21(26)22(27)13-20)19-7-10-24(15(2)12-19)31-17(4)29/h5-13,25H,1-4H3
InChIKeyDAAAVMAHOQHIKJ-UHFFFAOYSA-N
MW457.35 g/mol
LogP6.64
Rot. Bonds5

About [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate

[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate (PubChem CID 110175364) has the molecular formula C25H22Cl2O4 and a molecular weight of 457.35 g/mol. Its IUPAC name is [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate
PubChem CID110175364
Molecular FormulaC25H22Cl2O4
Molecular Weight457.35 g/mol
Exact Mass456.09
IUPAC Name[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C(c2ccc(OC(C)=O)c(C)c2)c2ccc(Cl)c(Cl)c2)cc1C
InChIInChI=1S/C25H22Cl2O4/c1-14-11-18(6-9-23(14)30-16(3)28)25(20-5-8-21(26)22(27)13-20)19-7-10-24(15(2)12-19)31-17(4)29/h5-13,25H,1-4H3
InChIKeyDAAAVMAHOQHIKJ-UHFFFAOYSA-N
XLogP6.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
CID 46884765
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] acetate;oxirane
CID 21314301
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
trimethylsilyl 4-acetyloxy-3-methylbenzoate
CID 91734163
[4-(4-methoxy-3-methylphenyl)sulfinyl-2-methylphenyl] acetate
CID 89408252
1-amino-1-(4-chloro-3-methylphenyl)propan-2-one
CID 55273275
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
(3-chloro-2,5-dimethylphenyl) acetate
CID 175455570
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate?
The IUPAC name of [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate (CID 110175364) is [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate.
What is the SMILES notation for [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate?
The canonical SMILES for [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate is CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)c(C)c2)c2ccc(Cl)c(Cl)c2)cc1C.
What is the InChIKey of [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate?
The InChIKey is DAAAVMAHOQHIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2O4/c1-14-11-18(6-9-23(14)30-16(3)28)25(20-5-8-21(26)22(27)13-20)19-7-10-24(15(2)12-19)31-17(4)29/h5-13,25H,1-4H3.
What are the key properties of [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate?
[4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate has a molecular weight of 457.35 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxy-3-methylphenyl)-(3,4-dichlorophenyl)methyl]-2-methylphenyl] acetate is sourced from PubChem (CID 110175364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).