2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid

C28H26O4 — CID 142024173

IUPAC2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid
SMILESCc1ccc2c(c1)=CCC(COc1cccc(OCc3cccc(C)c3C(=O)O)c1)=CC=2
InChIInChI=1S/C28H26O4/c1-19-9-12-22-13-10-21(11-14-23(22)15-19)17-31-25-7-4-8-26(16-25)32-18-24-6-3-5-20(2)27(24)28(29)30/h3-10,12-16H,11,17-18H2,1-2H3,(H,29,30)
InChIKeySEHRDCWNNPGHQH-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.55
Rot. Bonds7

About 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid

2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid (PubChem CID 142024173) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid
PubChem CID142024173
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Name2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid
SMILESCc1ccc2c(c1)=CCC(COc1cccc(OCc3cccc(C)c3C(=O)O)c1)=CC=2
InChIInChI=1S/C28H26O4/c1-19-9-12-22-13-10-21(11-14-23(22)15-19)17-31-25-7-4-8-26(16-25)32-18-24-6-3-5-20(2)27(24)28(29)30/h3-10,12-16H,11,17-18H2,1-2H3,(H,29,30)
InChIKeySEHRDCWNNPGHQH-UHFFFAOYSA-N
XLogP4.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
2-methyl-6-[[3-(pyridin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22241542
ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 142024512
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-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
methyl 2-[[3-[(2,5-dimethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241250
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
2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]sulfonylmethyl]benzoic acid
CID 22241421

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid (CID 142024173) is 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid is Cc1ccc2c(c1)=CCC(COc1cccc(OCc3cccc(C)c3C(=O)O)c1)=CC=2.
What is the InChIKey of 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid?
The InChIKey is SEHRDCWNNPGHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-19-9-12-22-13-10-21(11-14-23(22)15-19)17-31-25-7-4-8-26(16-25)32-18-24-6-3-5-20(2)27(24)28(29)30/h3-10,12-16H,11,17-18H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid?
2-methyl-6-[[3-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid has a molecular weight of 426.51 g/mol, XLogP of 4.55, 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-[(2-methyl-8H-benzo[7]annulen-7-yl)methoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 142024173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).