methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid

C31H30O6 — CID 159295589

IUPACmethyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
SMILESCOC(=O)c1ccc(OCc2ccccc2)cc1C.Cc1cc(OCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H16O3.C15H14O3/c1-12-10-14(8-9-15(12)16(17)18-2)19-11-13-6-4-3-5-7-13;1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,16,17)
InChIKeyLARDEBYTNDJBGN-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.63
Rot. Bonds8

About methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid

methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid (PubChem CID 159295589) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
PubChem CID159295589
Molecular FormulaC31H30O6
Molecular Weight498.58 g/mol
Exact Mass498.20
IUPAC Namemethyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
SMILESCOC(=O)c1ccc(OCc2ccccc2)cc1C.Cc1cc(OCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C16H16O3.C15H14O3/c1-12-10-14(8-9-15(12)16(17)18-2)19-11-13-6-4-3-5-7-13;1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,16,17)
InChIKeyLARDEBYTNDJBGN-UHFFFAOYSA-N
XLogP6.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
ethane;4-phenylmethoxyphthalic acid
CID 90802135
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
3-methyl-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005137
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid?
The IUPAC name of methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid (CID 159295589) is methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid.
What is the SMILES notation for methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid?
The canonical SMILES for methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid is COC(=O)c1ccc(OCc2ccccc2)cc1C.Cc1cc(OCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid?
The InChIKey is LARDEBYTNDJBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C15H14O3/c1-12-10-14(8-9-15(12)16(17)18-2)19-11-13-6-4-3-5-7-13;1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,16,17).
What are the key properties of methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid?
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid has a molecular weight of 498.58 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 159295589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).