(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate

C23H18Cl2O4 — CID 2727442

IUPAC(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate
SMILESCC(=O)c1ccc(OCc2ccccc2)c(C)c1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2O4/c1-14-21(28-13-16-6-4-3-5-7-16)11-9-18(15(2)26)22(14)29-23(27)17-8-10-19(24)20(25)12-17/h3-12H,13H2,1-2H3
InChIKeyWAWFDTVVDKEIMC-UHFFFAOYSA-N
MW429.30 g/mol
LogP6.30
Rot. Bonds6

About (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate

(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate (PubChem CID 2727442) has the molecular formula C23H18Cl2O4 and a molecular weight of 429.30 g/mol. Its IUPAC name is (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate
PubChem CID2727442
Molecular FormulaC23H18Cl2O4
Molecular Weight429.30 g/mol
Exact Mass428.06
IUPAC Name(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate
SMILESCC(=O)c1ccc(OCc2ccccc2)c(C)c1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H18Cl2O4/c1-14-21(28-13-16-6-4-3-5-7-16)11-9-18(15(2)26)22(14)29-23(27)17-8-10-19(24)20(25)12-17/h3-12H,13H2,1-2H3
InChIKeyWAWFDTVVDKEIMC-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
2-(6-acetyl-2-methyl-3-phenylmethoxyphenyl)acetic acid
CID 91863973
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
1-[4-(2-chlorophenyl)-2-phenylmethoxyphenyl]ethanone
CID 171037801
(2-ethoxyphenyl) 3,4-dichlorobenzoate
CID 733877

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate?
The IUPAC name of (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate (CID 2727442) is (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate.
What is the SMILES notation for (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate?
The canonical SMILES for (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate is CC(=O)c1ccc(OCc2ccccc2)c(C)c1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate?
The InChIKey is WAWFDTVVDKEIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O4/c1-14-21(28-13-16-6-4-3-5-7-16)11-9-18(15(2)26)22(14)29-23(27)17-8-10-19(24)20(25)12-17/h3-12H,13H2,1-2H3.
What are the key properties of (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate?
(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate has a molecular weight of 429.30 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate is sourced from PubChem (CID 2727442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).