bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate

C48H62N2O12 — CID 70523801

IUPACbis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate
SMILESCCC(c1ccccc1)(C(OCc1cc(OC)c(OC)c(OC)c1)OC(=O)/C=C\C(=O)OC(OCc1cc(OC)c(OC)c(OC)c1)C(CC)(c1ccccc1)N(C)C)N(C)C
InChIInChI=1S/C48H62N2O12/c1-13-47(49(3)4,35-21-17-15-18-22-35)45(59-31-33-27-37(53-7)43(57-11)38(28-33)54-8)61-41(51)25-26-42(52)62-46(48(14-2,50(5)6)36-23-19-16-20-24-36)60-32-34-29-39(55-9)44(58-12)40(30-34)56-10/h15-30,45-46H,13-14,31-32H2,1-12H3/b26-25-
InChIKeyXVCJVZCSHNPWNE-QPLCGJKRSA-N
MW859.03 g/mol
LogP7.50
Rot. Bonds24

About bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate

bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate (PubChem CID 70523801) has the molecular formula C48H62N2O12 and a molecular weight of 859.03 g/mol. Its IUPAC name is bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate
PubChem CID70523801
Molecular FormulaC48H62N2O12
Molecular Weight859.03 g/mol
Exact Mass858.43
IUPAC Namebis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate
SMILESCCC(c1ccccc1)(C(OCc1cc(OC)c(OC)c(OC)c1)OC(=O)/C=C\C(=O)OC(OCc1cc(OC)c(OC)c(OC)c1)C(CC)(c1ccccc1)N(C)C)N(C)C
InChIInChI=1S/C48H62N2O12/c1-13-47(49(3)4,35-21-17-15-18-22-35)45(59-31-33-27-37(53-7)43(57-11)38(28-33)54-8)61-41(51)25-26-42(52)62-46(48(14-2,50(5)6)36-23-19-16-20-24-36)60-32-34-29-39(55-9)44(58-12)40(30-34)56-10/h15-30,45-46H,13-14,31-32H2,1-12H3/b26-25-
InChIKeyXVCJVZCSHNPWNE-QPLCGJKRSA-N
XLogP7.50
TPSA132.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.03
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
(4S)-4-(dimethylamino)-2,2-diphenyl-1-(3,4,5-trimethoxyphenyl)pentan-1-one
CID 154665977
2-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]butanoic acid
CID 82111127
N-methyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine
CID 12926477
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 90854315
(2-amino-2-oxo-1-phenylethyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596110
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935
triphenyl-[(3,4,5-trimethoxyphenyl)methoxy]silane
CID 71329016
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
CID 9095588
1-[methyl(1-phenylpropan-2-yl)amino]-2-(3,4,5-trimethoxyphenyl)ethanol
CID 123599375
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510

Frequently Asked Questions

What is the IUPAC name of bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate?
The IUPAC name of bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate (CID 70523801) is bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate is CCC(c1ccccc1)(C(OCc1cc(OC)c(OC)c(OC)c1)OC(=O)/C=C\C(=O)OC(OCc1cc(OC)c(OC)c(OC)c1)C(CC)(c1ccccc1)N(C)C)N(C)C.
What is the InChIKey of bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate?
The InChIKey is XVCJVZCSHNPWNE-QPLCGJKRSA-N. The full InChI is InChI=1S/C48H62N2O12/c1-13-47(49(3)4,35-21-17-15-18-22-35)45(59-31-33-27-37(53-7)43(57-11)38(28-33)54-8)61-41(51)25-26-42(52)62-46(48(14-2,50(5)6)36-23-19-16-20-24-36)60-32-34-29-39(55-9)44(58-12)40(30-34)56-10/h15-30,45-46H,13-14,31-32H2,1-12H3/b26-25-.
What are the key properties of bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate?
bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate has a molecular weight of 859.03 g/mol, XLogP of 7.50, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butyl] (Z)-but-2-enedioate is sourced from PubChem (CID 70523801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).