dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate

C21H23NO6 — CID 9323664

IUPACdimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
SMILESCC[C@@H](C)C(=O)Nc1ccc(Oc2ccc(C(=O)OC)c(C(=O)OC)c2)cc1
InChIInChI=1S/C21H23NO6/c1-5-13(2)19(23)22-14-6-8-15(9-7-14)28-16-10-11-17(20(24)26-3)18(12-16)21(25)27-4/h6-13H,5H2,1-4H3,(H,22,23)/t13-/m1/s1
InChIKeyOTOOWVQIAQFUJT-CYBMUJFWSA-N
MW385.42 g/mol
LogP4.04
Rot. Bonds7

About dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate

dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate (PubChem CID 9323664) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
PubChem CID9323664
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namedimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
SMILESCC[C@@H](C)C(=O)Nc1ccc(Oc2ccc(C(=O)OC)c(C(=O)OC)c2)cc1
InChIInChI=1S/C21H23NO6/c1-5-13(2)19(23)22-14-6-8-15(9-7-14)28-16-10-11-17(20(24)26-3)18(12-16)21(25)27-4/h6-13H,5H2,1-4H3,(H,22,23)/t13-/m1/s1
InChIKeyOTOOWVQIAQFUJT-CYBMUJFWSA-N
XLogP4.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-[4-(2-methylpropanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321663
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
dimethyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 17296753
dimethyl 4-[3-(2-phenylbutanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 17296746
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
2-ethyl-N-[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]butanamide
CID 1000871
dimethyl 4-[3-(propanoylamino)phenoxy]benzene-1,2-dicarboxylate
CID 9321640
2,2-dimethyl-N-[4-[3-[4-(2-methylbutanoylamino)phenoxy]phenoxy]phenyl]cyclopropane-1-carboxamide
CID 142046560
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylbutanamide
CID 42948482
dimethyl 4-[4-(1-benzofuran-2-carbonylamino)phenoxy]benzene-1,2-dicarboxylate
CID 17360430

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate (CID 9323664) is dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate is CC[C@@H](C)C(=O)Nc1ccc(Oc2ccc(C(=O)OC)c(C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate?
The InChIKey is OTOOWVQIAQFUJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23NO6/c1-5-13(2)19(23)22-14-6-8-15(9-7-14)28-16-10-11-17(20(24)26-3)18(12-16)21(25)27-4/h6-13H,5H2,1-4H3,(H,22,23)/t13-/m1/s1.
What are the key properties of dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate has a molecular weight of 385.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 9323664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).