dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate

C43H42N2O9 — CID 91745964

IUPACdimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(=O)OC)c(C(=O)N(C)c5ccc(N(C)C)cc5)c4)cc3)cc2)cc1C(=O)OC
InChIInChI=1S/C43H42N2O9/c1-43(2,28-11-19-32(20-12-28)54-34-22-24-36(41(48)51-7)38(26-34)42(49)52-8)27-9-17-31(18-10-27)53-33-21-23-35(40(47)50-6)37(25-33)39(46)45(5)30-15-13-29(14-16-30)44(3)4/h9-26H,1-8H3
InChIKeyBZPMOFNEINLFLU-UHFFFAOYSA-N
MW730.81 g/mol
LogP8.30
Rot. Bonds12

About dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate

dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate (PubChem CID 91745964) has the molecular formula C43H42N2O9 and a molecular weight of 730.81 g/mol. Its IUPAC name is dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate
PubChem CID91745964
Molecular FormulaC43H42N2O9
Molecular Weight730.81 g/mol
Exact Mass730.29
IUPAC Namedimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(=O)OC)c(C(=O)N(C)c5ccc(N(C)C)cc5)c4)cc3)cc2)cc1C(=O)OC
InChIInChI=1S/C43H42N2O9/c1-43(2,28-11-19-32(20-12-28)54-34-22-24-36(41(48)51-7)38(26-34)42(49)52-8)27-9-17-31(18-10-27)53-33-21-23-35(40(47)50-6)37(25-33)39(46)45(5)30-15-13-29(14-16-30)44(3)4/h9-26H,1-8H3
InChIKeyBZPMOFNEINLFLU-UHFFFAOYSA-N
XLogP8.30
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate (CID 91745964) is dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate is COC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(=O)OC)c(C(=O)N(C)c5ccc(N(C)C)cc5)c4)cc3)cc2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate?
The InChIKey is BZPMOFNEINLFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O9/c1-43(2,28-11-19-32(20-12-28)54-34-22-24-36(41(48)51-7)38(26-34)42(49)52-8)27-9-17-31(18-10-27)53-33-21-23-35(40(47)50-6)37(25-33)39(46)45(5)30-15-13-29(14-16-30)44(3)4/h9-26H,1-8H3.
What are the key properties of dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate?
dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate has a molecular weight of 730.81 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-[2-[4-[3-[[4-(dimethylamino)phenyl]-methylcarbamoyl]-4-methoxycarbonylphenoxy]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarboxylate is sourced from PubChem (CID 91745964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).