3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone

C25H24Cl2O6 — CID 157348930

IUPAC3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone
SMILESCOc1c(C)cccc1C(C)=O.COc1c(COc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C15H12Cl2O4.C10H12O2/c1-20-14-9(3-2-4-11(14)15(18)19)8-21-13-6-5-10(16)7-12(13)17;1-7-5-4-6-9(8(2)11)10(7)12-3/h2-7H,8H2,1H3,(H,18,19);4-6H,1-3H3
InChIKeyBHHLSYVBKHYJBV-UHFFFAOYSA-N
MW491.37 g/mol
LogP6.49
Rot. Bonds7

About 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone

3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone (PubChem CID 157348930) has the molecular formula C25H24Cl2O6 and a molecular weight of 491.37 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone
PubChem CID157348930
Molecular FormulaC25H24Cl2O6
Molecular Weight491.37 g/mol
Exact Mass490.09
IUPAC Name3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone
SMILESCOc1c(C)cccc1C(C)=O.COc1c(COc2ccc(Cl)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C15H12Cl2O4.C10H12O2/c1-20-14-9(3-2-4-11(14)15(18)19)8-21-13-6-5-10(16)7-12(13)17;1-7-5-4-6-9(8(2)11)10(7)12-3/h2-7H,8H2,1H3,(H,18,19);4-6H,1-3H3
InChIKeyBHHLSYVBKHYJBV-UHFFFAOYSA-N
XLogP6.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone?
The IUPAC name of 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone (CID 157348930) is 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone.
What is the SMILES notation for 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone?
The canonical SMILES for 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone is COc1c(C)cccc1C(C)=O.COc1c(COc2ccc(Cl)cc2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone?
The InChIKey is BHHLSYVBKHYJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O4.C10H12O2/c1-20-14-9(3-2-4-11(14)15(18)19)8-21-13-6-5-10(16)7-12(13)17;1-7-5-4-6-9(8(2)11)10(7)12-3/h2-7H,8H2,1H3,(H,18,19);4-6H,1-3H3.
What are the key properties of 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone?
3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone has a molecular weight of 491.37 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenoxy)methyl]-2-methoxybenzoic acid;1-(2-methoxy-3-methylphenyl)ethanone is sourced from PubChem (CID 157348930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).