ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid

C24H26O4 — CID 142024512

IUPACethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
SMILESCC.Cc1cccc(COc2cccc(OCc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C22H20O4.C2H6/c1-16-7-5-10-18(21(16)22(23)24)15-26-20-12-6-11-19(13-20)25-14-17-8-3-2-4-9-17;1-2/h2-13H,14-15H2,1H3,(H,23,24);1-2H3
InChIKeyINGYJTFXKSBUOY-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.88
Rot. Bonds7

About ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid

ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid (PubChem CID 142024512) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Nameethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
PubChem CID142024512
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Nameethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
SMILESCC.Cc1cccc(COc2cccc(OCc3ccccc3)c2)c1C(=O)O
InChIInChI=1S/C22H20O4.C2H6/c1-16-7-5-10-18(21(16)22(23)24)15-26-20-12-6-11-19(13-20)25-14-17-8-3-2-4-9-17;1-2/h2-13H,14-15H2,1H3,(H,23,24);1-2H3
InChIKeyINGYJTFXKSBUOY-UHFFFAOYSA-N
XLogP5.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
2-methyl-6-[[3-[(4-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 22241403
2-[[3-[(4-ethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid
CID 22241581
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241388
2-methyl-6-[[3-(pyridin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22241542
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
2-(2-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10519489
2-methyl-6-[[3-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241519
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241464

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid?
The IUPAC name of ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid (CID 142024512) is ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid.
What is the SMILES notation for ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid?
The canonical SMILES for ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid is CC.Cc1cccc(COc2cccc(OCc3ccccc3)c2)c1C(=O)O.
What is the InChIKey of ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid?
The InChIKey is INGYJTFXKSBUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4.C2H6/c1-16-7-5-10-18(21(16)22(23)24)15-26-20-12-6-11-19(13-20)25-14-17-8-3-2-4-9-17;1-2/h2-13H,14-15H2,1H3,(H,23,24);1-2H3.
What are the key properties of ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid?
ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid is sourced from PubChem (CID 142024512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).