2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate

C21H22O6-2 — CID 4228987

IUPAC2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
SMILESCc1cc(C(C)(C)c2ccc(OCC(=O)[O-])c(C)c2)ccc1OCC(=O)[O-]
InChIInChI=1S/C21H24O6/c1-13-9-15(5-7-17(13)26-11-19(22)23)21(3,4)16-6-8-18(14(2)10-16)27-12-20(24)25/h5-10H,11-12H2,1-4H3,(H,22,23)(H,24,25)/p-2
InChIKeyJOMPPCWOASJTBW-UHFFFAOYSA-L
MW370.40 g/mol
LogP0.89
Rot. Bonds8

About 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate

2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate (PubChem CID 4228987) has the molecular formula C21H22O6-2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
PubChem CID4228987
Molecular FormulaC21H22O6-2
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
SMILESCc1cc(C(C)(C)c2ccc(OCC(=O)[O-])c(C)c2)ccc1OCC(=O)[O-]
InChIInChI=1S/C21H24O6/c1-13-9-15(5-7-17(13)26-11-19(22)23)21(3,4)16-6-8-18(14(2)10-16)27-12-20(24)25/h5-10H,11-12H2,1-4H3,(H,22,23)(H,24,25)/p-2
InChIKeyJOMPPCWOASJTBW-UHFFFAOYSA-L
XLogP0.89
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butyl-2-methylphenoxy)pentan-2-one
CID 62044482
sodium 2-(2-methylphenoxy)acetate
CID 23664336
lithium 2-(2-methylphenoxy)acetate
CID 19205696
2-(4-tert-butyl-2-methylphenoxy)-N-[2-[[2-(4-tert-butyl-2-methylphenoxy)acetyl]amino]ethyl]acetamide
CID 5014874
[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
CID 139838811
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
bis(2-hydroxyethyl)azanium;2-(4-chloro-2-methylphenoxy)acetate
CID 164512318
2-(4-tert-butyl-2-methylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 43416535
2-[4-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 86750899
2-(3,5-ditert-butyl-2-hydroxyphenoxy)acetate
CID 7343070
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017
2-(4-tert-butylphenoxy)-N'-[2-(2,4-dimethylphenoxy)acetyl]acetohydrazide
CID 4945068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate?
The IUPAC name of 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate (CID 4228987) is 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate.
What is the SMILES notation for 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate?
The canonical SMILES for 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate is Cc1cc(C(C)(C)c2ccc(OCC(=O)[O-])c(C)c2)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate?
The InChIKey is JOMPPCWOASJTBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H24O6/c1-13-9-15(5-7-17(13)26-11-19(22)23)21(3,4)16-6-8-18(14(2)10-16)27-12-20(24)25/h5-10H,11-12H2,1-4H3,(H,22,23)(H,24,25)/p-2.
What are the key properties of 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate?
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate has a molecular weight of 370.40 g/mol, XLogP of 0.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate is sourced from PubChem (CID 4228987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).