bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate

C62H58N2O16 — CID 88618410

IUPACbis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate
SMILESCOC(=O)COc1ccc(CCNCC(COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)OC(=O)/C=C\C(=O)OC(CNCCc2ccc(OCC(=O)OC)cc2)COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C62H58N2O16/c1-71-61(69)39-75-45-17-13-41(14-18-45)27-29-63-35-49(37-73-47-21-23-51-53(65)33-55(79-57(51)31-47)43-9-5-3-6-10-43)77-59(67)25-26-60(68)78-50(36-64-30-28-42-15-19-46(20-16-42)76-40-62(70)72-2)38-74-48-22-24-52-54(66)34-56(80-58(52)32-48)44-11-7-4-8-12-44/h3-26,31-34,49-50,63-64H,27-30,35-40H2,1-2H3/b26-25-
InChIKeyKCWTYXSCCKUWDX-QPLCGJKRSA-N
MW1087.14 g/mol
LogP7.84
Rot. Bonds28

About bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate

bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate (PubChem CID 88618410) has the molecular formula C62H58N2O16 and a molecular weight of 1087.14 g/mol. Its IUPAC name is bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate
PubChem CID88618410
Molecular FormulaC62H58N2O16
Molecular Weight1087.14 g/mol
Exact Mass1086.38
IUPAC Namebis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate
SMILESCOC(=O)COc1ccc(CCNCC(COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)OC(=O)/C=C\C(=O)OC(CNCCc2ccc(OCC(=O)OC)cc2)COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C62H58N2O16/c1-71-61(69)39-75-45-17-13-41(14-18-45)27-29-63-35-49(37-73-47-21-23-51-53(65)33-55(79-57(51)31-47)43-9-5-3-6-10-43)77-59(67)25-26-60(68)78-50(36-64-30-28-42-15-19-46(20-16-42)76-40-62(70)72-2)38-74-48-22-24-52-54(66)34-56(80-58(52)32-48)44-11-7-4-8-12-44/h3-26,31-34,49-50,63-64H,27-30,35-40H2,1-2H3/b26-25-
InChIKeyKCWTYXSCCKUWDX-QPLCGJKRSA-N
XLogP7.84
TPSA226.60 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.14
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(2-thiophen-2-ylethylamino)propan-2-yl] (Z)-but-2-enedioate
CID 88618409
7-[2-hydroxy-3-(2-phenylethylamino)propoxy]-2-phenylchromen-4-one;hydrochloride
CID 14626307
[1-(4-oxo-2-phenylchromen-7-yl)oxy-3-(propan-2-ylamino)propan-2-yl] benzoate
CID 14373562
N-(4-methoxyphenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587589
7-(aminomethoxy)-2-phenylchromen-4-one
CID 88981514
N-(4-fluorophenyl)-2-(4-oxo-2-phenylchromen-7-yl)oxyacetamide
CID 44587588
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
4-methyl-7-[2-phenoxy-3-(2-phenylethylamino)propoxy]-3-[[4-(trifluoromethoxy)phenyl]methyl]chromen-2-one
CID 162663994
(E)-4-[1-[2-[(1,3-dimethyl-2,6-dioxo-5-phenylpyrimidin-4-yl)amino]ethylamino]-3-phenoxypropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 70454392
ethyl (2R)-2-(4-oxo-2-phenylchromen-7-yl)oxybutanoate
CID 102074481
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008

Frequently Asked Questions

What is the IUPAC name of bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate (CID 88618410) is bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate is COC(=O)COc1ccc(CCNCC(COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)OC(=O)/C=C\C(=O)OC(CNCCc2ccc(OCC(=O)OC)cc2)COc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1.
What is the InChIKey of bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate?
The InChIKey is KCWTYXSCCKUWDX-QPLCGJKRSA-N. The full InChI is InChI=1S/C62H58N2O16/c1-71-61(69)39-75-45-17-13-41(14-18-45)27-29-63-35-49(37-73-47-21-23-51-53(65)33-55(79-57(51)31-47)43-9-5-3-6-10-43)77-59(67)25-26-60(68)78-50(36-64-30-28-42-15-19-46(20-16-42)76-40-62(70)72-2)38-74-48-22-24-52-54(66)34-56(80-58(52)32-48)44-11-7-4-8-12-44/h3-26,31-34,49-50,63-64H,27-30,35-40H2,1-2H3/b26-25-.
What are the key properties of bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate?
bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate has a molecular weight of 1087.14 g/mol, XLogP of 7.84, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]ethylamino]-3-(4-oxo-2-phenylchromen-7-yl)oxypropan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 88618410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).