methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate

C26H34N2O8 — CID 2876823

IUPACmethyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C26H34N2O8/c1-33-25(31)19-3-7-23(8-4-19)35-17-21(29)15-27-11-13-28(14-12-27)16-22(30)18-36-24-9-5-20(6-10-24)26(32)34-2/h3-10,21-22,29-30H,11-18H2,1-2H3
InChIKeyAFZYPTAGRSUKTR-UHFFFAOYSA-N
MW502.56 g/mol
LogP1.06
Rot. Bonds12

About methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate

methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate (PubChem CID 2876823) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate
PubChem CID2876823
Molecular FormulaC26H34N2O8
Molecular Weight502.56 g/mol
Exact Mass502.23
IUPAC Namemethyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C26H34N2O8/c1-33-25(31)19-3-7-23(8-4-19)35-17-21(29)15-27-11-13-28(14-12-27)16-22(30)18-36-24-9-5-20(6-10-24)26(32)34-2/h3-10,21-22,29-30H,11-18H2,1-2H3
InChIKeyAFZYPTAGRSUKTR-UHFFFAOYSA-N
XLogP1.06
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate with MolForge

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Related Compounds

Cyclomethycaine
CID 10839
Emiglitate
CID 72004
Propiophenone, 4'-(2-hydroxy-3-morpholinopropoxy)-
CID 98456
Ethyl 4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzoate
CID 12238216
2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
CID 135126189
4-Ethoxy-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2913384
Benzoic acid, 4-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-, methyl ester
CID 559935
4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzoic acid
CID 12540204
4-[2-Hydroxy-3-(4-methyl-piperazin-1-yl)-propoxy]-benzoic acid
CID 3151266
1-(4-Benzoylphenoxy)-3-(morpholin-4-yl)propan-2-ol
CID 2951338
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
4-(2-Hydroxy-3-isopropylamino-propoxy)-benzoic acid methyl ester
CID 12238214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate (CID 2876823) is methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C(=O)OC)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate?
The InChIKey is AFZYPTAGRSUKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O8/c1-33-25(31)19-3-7-23(8-4-19)35-17-21(29)15-27-11-13-28(14-12-27)16-22(30)18-36-24-9-5-20(6-10-24)26(32)34-2/h3-10,21-22,29-30H,11-18H2,1-2H3.
What are the key properties of methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate?
methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate has a molecular weight of 502.56 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)propyl]piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 2876823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).