(4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate

C22H18Cl2O4 — CID 2378058

IUPAC(4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate
SMILESCc1ccc(COC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2O4/c1-15-2-4-16(5-3-15)14-26-21(25)22(27-19-10-6-17(23)7-11-19)28-20-12-8-18(24)9-13-20/h2-13,22H,14H2,1H3
InChIKeyFMLSFULWHUNBKT-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.83
Rot. Bonds7

About (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate

(4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate (PubChem CID 2378058) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate
PubChem CID2378058
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Name(4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate
SMILESCc1ccc(COC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2O4/c1-15-2-4-16(5-3-15)14-26-21(25)22(27-19-10-6-17(23)7-11-19)28-20-12-8-18(24)9-13-20/h2-13,22H,14H2,1H3
InChIKeyFMLSFULWHUNBKT-UHFFFAOYSA-N
XLogP5.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2R)-2-aminopropanoate
CID 176827947
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
(2R)-2-(4-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 9173431
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate?
The IUPAC name of (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate (CID 2378058) is (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate.
What is the SMILES notation for (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate?
The canonical SMILES for (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate is Cc1ccc(COC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate?
The InChIKey is FMLSFULWHUNBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c1-15-2-4-16(5-3-15)14-26-21(25)22(27-19-10-6-17(23)7-11-19)28-20-12-8-18(24)9-13-20/h2-13,22H,14H2,1H3.
What are the key properties of (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate?
(4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate has a molecular weight of 417.29 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2,2-bis(4-chlorophenoxy)acetate is sourced from PubChem (CID 2378058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).