dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate

C22H27NO5 — CID 90904578

IUPACdimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCc2cccc(N(C)C)c2)cc1)C(=O)OC
InChIInChI=1S/C22H27NO5/c1-23(2)18-7-5-6-16(14-18)12-13-28-19-10-8-17(9-11-19)15-20(21(24)26-3)22(25)27-4/h5-11,14,20H,12-13,15H2,1-4H3
InChIKeyGENFAAACHYMLNG-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.88
Rot. Bonds9

About dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate (PubChem CID 90904578) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate
PubChem CID90904578
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namedimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCc2cccc(N(C)C)c2)cc1)C(=O)OC
InChIInChI=1S/C22H27NO5/c1-23(2)18-7-5-6-16(14-18)12-13-28-19-10-8-17(9-11-19)15-20(21(24)26-3)22(25)27-4/h5-11,14,20H,12-13,15H2,1-4H3
InChIKeyGENFAAACHYMLNG-UHFFFAOYSA-N
XLogP2.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-(2-phenylmethoxyethoxy)phenyl]methyl]propanedioate
CID 54426969
2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid
CID 57039184
methyl 2-benzyl-3-[4-(2-chloroethoxy)phenyl]propanoate
CID 22041546
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
2-[4-[2-[3-(dimethylamino)phenyl]ethyl]phenyl]acetohydrazide
CID 44539467
3-(dimethylamino)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 46437083
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
3-(2-ethoxyethyl)-N,N-dimethylaniline
CID 142585590
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate (CID 90904578) is dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCc2cccc(N(C)C)c2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate?
The InChIKey is GENFAAACHYMLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-23(2)18-7-5-6-16(14-18)12-13-28-19-10-8-17(9-11-19)15-20(21(24)26-3)22(25)27-4/h5-11,14,20H,12-13,15H2,1-4H3.
What are the key properties of dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate has a molecular weight of 385.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-[3-(dimethylamino)phenyl]ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 90904578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).