2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid

C27H24O4 — CID 22241388

IUPAC2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
SMILESCc1cc2ccccc2cc1COc1cccc(OCc2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C27H24O4/c1-18-7-5-10-22(26(18)27(28)29)16-30-24-11-6-12-25(15-24)31-17-23-14-21-9-4-3-8-20(21)13-19(23)2/h3-15H,16-17H2,1-2H3,(H,28,29)
InChIKeyYAPDCKNIFULUDU-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.31
Rot. Bonds7

About 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid

2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid (PubChem CID 22241388) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
PubChem CID22241388
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid
SMILESCc1cc2ccccc2cc1COc1cccc(OCc2cccc(C)c2C(=O)O)c1
InChIInChI=1S/C27H24O4/c1-18-7-5-10-22(26(18)27(28)29)16-30-24-11-6-12-25(15-24)31-17-23-14-21-9-4-3-8-20(21)13-19(23)2/h3-15H,16-17H2,1-2H3,(H,28,29)
InChIKeyYAPDCKNIFULUDU-UHFFFAOYSA-N
XLogP6.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 142024512
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
2-[[3-[(4-ethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid
CID 22241581
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
2-methyl-6-[[3-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]phenoxy]methyl]benzoic acid
CID 22241519
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
CID 22241263
methyl 2-[[3-[(2,5-dimethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241250
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421
2-[(3-hydroxyphenoxy)methyl]-6-methylbenzoate
CID 22241290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid (CID 22241388) is 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid is Cc1cc2ccccc2cc1COc1cccc(OCc2cccc(C)c2C(=O)O)c1.
What is the InChIKey of 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid?
The InChIKey is YAPDCKNIFULUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-18-7-5-10-22(26(18)27(28)29)16-30-24-11-6-12-25(15-24)31-17-23-14-21-9-4-3-8-20(21)13-19(23)2/h3-15H,16-17H2,1-2H3,(H,28,29).
What are the key properties of 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid?
2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3-[(3-methylnaphthalen-2-yl)methoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22241388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).