2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

C33H35NO7 — CID 139501208

IUPAC2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C33H35NO7/c1-33(2,32(35)36)41-30-7-5-6-26(18-30)34-20-25-12-17-29(39-21-23-8-13-27(37-3)14-9-23)19-31(25)40-22-24-10-15-28(38-4)16-11-24/h5-19,34H,20-22H2,1-4H3,(H,35,36)
InChIKeyGAYGPDMQHMBNJS-UHFFFAOYSA-N
MW557.64 g/mol
LogP6.72
Rot. Bonds14

About 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid

2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (PubChem CID 139501208) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
PubChem CID139501208
Molecular FormulaC33H35NO7
Molecular Weight557.64 g/mol
Exact Mass557.24
IUPAC Name2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C33H35NO7/c1-33(2,32(35)36)41-30-7-5-6-26(18-30)34-20-25-12-17-29(39-21-23-8-13-27(37-3)14-9-23)19-31(25)40-22-24-10-15-28(38-4)16-11-24/h5-19,34H,20-22H2,1-4H3,(H,35,36)
InChIKeyGAYGPDMQHMBNJS-UHFFFAOYSA-N
XLogP6.72
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501077
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-[(2-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801294
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
2-[3-[(4-methoxyphenyl)methylamino]phenoxy]acetamide
CID 43720165
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
N-[(2-methylphenyl)methyl]-3-phenylmethoxyaniline
CID 54801284
4-[[2-(anilinomethyl)phenoxy]methyl]benzoic acid
CID 126125704
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid (CID 139501208) is 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is COc1ccc(COc2ccc(CNc3cccc(OC(C)(C)C(=O)O)c3)c(OCc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
The InChIKey is GAYGPDMQHMBNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO7/c1-33(2,32(35)36)41-30-7-5-6-26(18-30)34-20-25-12-17-29(39-21-23-8-13-27(37-3)14-9-23)19-31(25)40-22-24-10-15-28(38-4)16-11-24/h5-19,34H,20-22H2,1-4H3,(H,35,36).
What are the key properties of 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid?
2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid has a molecular weight of 557.64 g/mol, XLogP of 6.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139501208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).