2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

C35H37NO6 — CID 58853612

IUPAC2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(CCN(CCc2ccccc2)C(=O)c2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)cc1
InChIInChI=1S/C35H37NO6/c1-25-23-31(17-18-32(25)42-35(2,3)34(38)39)41-30-12-8-11-28(24-30)33(37)36(21-19-26-9-6-5-7-10-26)22-20-27-13-15-29(40-4)16-14-27/h5-18,23-24H,19-22H2,1-4H3,(H,38,39)
InChIKeyCSUZCKSJUXGHBH-UHFFFAOYSA-N
MW567.68 g/mol
LogP6.97
Rot. Bonds13

About 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58853612) has the molecular formula C35H37NO6 and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58853612
Molecular FormulaC35H37NO6
Molecular Weight567.68 g/mol
Exact Mass567.26
IUPAC Name2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(CCN(CCc2ccccc2)C(=O)c2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)cc1
InChIInChI=1S/C35H37NO6/c1-25-23-31(17-18-32(25)42-35(2,3)34(38)39)41-30-12-8-11-28(24-30)33(37)36(21-19-26-9-6-5-7-10-26)22-20-27-13-15-29(40-4)16-14-27/h5-18,23-24H,19-22H2,1-4H3,(H,38,39)
InChIKeyCSUZCKSJUXGHBH-UHFFFAOYSA-N
XLogP6.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[2-methyl-4-[3-[2-phenylethyl-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenoxy]phenyl]propanoic acid
CID 58853540
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
[4-[3-[(4-methoxyphenyl)methylcarbamoyl]phenoxy]-2-methylphenyl] acetate
CID 91183300
N-(2-hydroxyethyl)-3-methoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 111122063
2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073
ethyl 2-methyl-2-[2-methyl-4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]phenoxy]propanoate
CID 58853697
3-methoxy-N,N-dipropylbenzamide
CID 669439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 58853612) is 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is COc1ccc(CCN(CCc2ccccc2)C(=O)c2cccc(Oc3ccc(OC(C)(C)C(=O)O)c(C)c3)c2)cc1.
What is the InChIKey of 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is CSUZCKSJUXGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO6/c1-25-23-31(17-18-32(25)42-35(2,3)34(38)39)41-30-12-8-11-28(24-30)33(37)36(21-19-26-9-6-5-7-10-26)22-20-27-13-15-29(40-4)16-14-27/h5-18,23-24H,19-22H2,1-4H3,(H,38,39).
What are the key properties of 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 567.68 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(4-methoxyphenyl)ethyl-(2-phenylethyl)carbamoyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58853612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).