methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate

C32H39NO6 — CID 135325139

IUPACmethyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(OC)cc2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIInChI=1S/C32H39NO6/c1-31(2,3)21-32(4,5)24-11-15-26(16-12-24)38-20-29(34)33-27-18-23(30(35)37-7)10-17-28(27)39-19-22-8-13-25(36-6)14-9-22/h8-18H,19-21H2,1-7H3,(H,33,34)
InChIKeyXNLFCUQQCHRELL-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.79
Rot. Bonds11

About methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate

methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate (PubChem CID 135325139) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
PubChem CID135325139
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Namemethyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(OC)cc2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIInChI=1S/C32H39NO6/c1-31(2,3)21-32(4,5)24-11-15-26(16-12-24)38-20-29(34)33-27-18-23(30(35)37-7)10-17-28(27)39-19-22-8-13-25(36-6)14-9-22/h8-18H,19-21H2,1-7H3,(H,33,34)
InChIKeyXNLFCUQQCHRELL-UHFFFAOYSA-N
XLogP6.79
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2086441
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174230
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174245
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
N-[1-(4-ethylphenyl)ethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3954033
4-methoxy-N-[2-methoxy-5-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]benzamide
CID 46323188
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
[4-bromo-2-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6155079

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate (CID 135325139) is methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate is COC(=O)c1ccc(OCc2ccc(OC)cc2)c(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
The InChIKey is XNLFCUQQCHRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-31(2,3)21-32(4,5)24-11-15-26(16-12-24)38-20-29(34)33-27-18-23(30(35)37-7)10-17-28(27)39-19-22-8-13-25(36-6)14-9-22/h8-18H,19-21H2,1-7H3,(H,33,34).
What are the key properties of methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate?
methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate has a molecular weight of 533.67 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxyphenyl)methoxy]-3-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 135325139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).