2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane

C24H24Cl2O4 — CID 142024078

IUPAC2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
SMILESCC.Cc1cccc(COc2cccc(OCc3ccc(Cl)cc3Cl)c2)c1C(=O)O
InChIInChI=1S/C22H18Cl2O4.C2H6/c1-14-4-2-5-16(21(14)22(25)26)13-28-19-7-3-6-18(11-19)27-12-15-8-9-17(23)10-20(15)24;1-2/h2-11H,12-13H2,1H3,(H,25,26);1-2H3
InChIKeyVUPFSHKYYVFSBF-UHFFFAOYSA-N
MW447.36 g/mol
LogP7.18
Rot. Bonds7

About 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane

2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane (PubChem CID 142024078) has the molecular formula C24H24Cl2O4 and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane.

Molecular Properties

Compound Name2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
PubChem CID142024078
Molecular FormulaC24H24Cl2O4
Molecular Weight447.36 g/mol
Exact Mass446.11
IUPAC Name2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
SMILESCC.Cc1cccc(COc2cccc(OCc3ccc(Cl)cc3Cl)c2)c1C(=O)O
InChIInChI=1S/C22H18Cl2O4.C2H6/c1-14-4-2-5-16(21(14)22(25)26)13-28-19-7-3-6-18(11-19)27-12-15-8-9-17(23)10-20(15)24;1-2/h2-11H,12-13H2,1H3,(H,25,26);1-2H3
InChIKeyVUPFSHKYYVFSBF-UHFFFAOYSA-N
XLogP7.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 142024512
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241388
2-[[3-[(4-ethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid
CID 22241581
2-methyl-6-[[3-[(4-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 22241403
2-methyl-6-[[3-(pyridin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22241542
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540
2-amino-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406404
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
CID 1477571
methyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241371

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane?
The IUPAC name of 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane (CID 142024078) is 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane.
What is the SMILES notation for 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane?
The canonical SMILES for 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane is CC.Cc1cccc(COc2cccc(OCc3ccc(Cl)cc3Cl)c2)c1C(=O)O.
What is the InChIKey of 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane?
The InChIKey is VUPFSHKYYVFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4.C2H6/c1-14-4-2-5-16(21(14)22(25)26)13-28-19-7-3-6-18(11-19)27-12-15-8-9-17(23)10-20(15)24;1-2/h2-11H,12-13H2,1H3,(H,25,26);1-2H3.
What are the key properties of 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane?
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane has a molecular weight of 447.36 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane is sourced from PubChem (CID 142024078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).