[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide

C59H68N4O15 — CID 142894517

IUPAC[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide
SMILESC=C(C)OC/C(=C\c1ccc(OC/C(=C\c2ccc(NC(=O)OCc3ccc(OCc4ccc(NC)cc4)cc3)cc2)COC(=O)Nc2ccc(/C=C(/COC=O)COC(C)=O)cc2)cc1)COC(C)=O.C=O.CC.NC=O
InChIInChI=1S/C55H57N3O13.C2H6.CH3NO.CH2O/c1-38(2)65-32-47(34-67-40(4)61)28-43-12-22-52(23-13-43)69-35-48(36-71-55(63)58-51-18-6-41(7-19-51)26-46(29-64-37-59)33-66-39(3)60)27-42-8-20-50(21-9-42)57-54(62)70-31-45-14-24-53(25-15-45)68-30-44-10-16-49(56-5)17-11-44;1-2;2-1-3;1-2/h6-28,37,56H,1,29-36H2,2-5H3,(H,57,62)(H,58,63);1-2H3;1H,(H2,2,3);1H2/b46-26-,47-28+,48-27+;;;
InChIKeyCSVDBLYLJPRVDR-DYSPJYKSSA-N
MW1073.21 g/mol
LogP10.33
Rot. Bonds26

About [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide

[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide (PubChem CID 142894517) has the molecular formula C59H68N4O15 and a molecular weight of 1073.21 g/mol. Its IUPAC name is [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide.

Molecular Properties

Compound Name[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide
PubChem CID142894517
Molecular FormulaC59H68N4O15
Molecular Weight1073.21 g/mol
Exact Mass1072.47
IUPAC Name[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide
SMILESC=C(C)OC/C(=C\c1ccc(OC/C(=C\c2ccc(NC(=O)OCc3ccc(OCc4ccc(NC)cc4)cc3)cc2)COC(=O)Nc2ccc(/C=C(/COC=O)COC(C)=O)cc2)cc1)COC(C)=O.C=O.CC.NC=O
InChIInChI=1S/C55H57N3O13.C2H6.CH3NO.CH2O/c1-38(2)65-32-47(34-67-40(4)61)28-43-12-22-52(23-13-43)69-35-48(36-71-55(63)58-51-18-6-41(7-19-51)26-46(29-64-37-59)33-66-39(3)60)27-42-8-20-50(21-9-42)57-54(62)70-31-45-14-24-53(25-15-45)68-30-44-10-16-49(56-5)17-11-44;1-2;2-1-3;1-2/h6-28,37,56H,1,29-36H2,2-5H3,(H,57,62)(H,58,63);1-2H3;1H,(H2,2,3);1H2/b46-26-,47-28+,48-27+;;;
InChIKeyCSVDBLYLJPRVDR-DYSPJYKSSA-N
XLogP10.33
TPSA255.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.21
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide with MolForge

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Related Compounds

[3-[4-[[2-[[4-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]phenyl]carbamoyloxymethyl]-3-[4-(methylamino)phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(acetyloxymethyl)prop-2-enyl] acetate
CID 58654251
[4-[[4-(methylamino)phenyl]methoxycarbonylamino]phenyl]methyl formate
CID 130458380
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
[4-[4-(methylamino)phenyl]phenyl]methyl acetate
CID 160628710
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
ethane;[(E)-3-[4-(methylamino)phenyl]prop-2-enyl] acetate
CID 143755056
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
1-[4-(methoxymethyl)phenyl]-2-[4-(methylamino)phenoxy]ethanone
CID 20677050
methyl N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]carbamate
CID 52688698

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide?
The IUPAC name of [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide (CID 142894517) is [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide.
What is the SMILES notation for [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide?
The canonical SMILES for [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide is C=C(C)OC/C(=C\c1ccc(OC/C(=C\c2ccc(NC(=O)OCc3ccc(OCc4ccc(NC)cc4)cc3)cc2)COC(=O)Nc2ccc(/C=C(/COC=O)COC(C)=O)cc2)cc1)COC(C)=O.C=O.CC.NC=O.
What is the InChIKey of [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide?
The InChIKey is CSVDBLYLJPRVDR-DYSPJYKSSA-N. The full InChI is InChI=1S/C55H57N3O13.C2H6.CH3NO.CH2O/c1-38(2)65-32-47(34-67-40(4)61)28-43-12-22-52(23-13-43)69-35-48(36-71-55(63)58-51-18-6-41(7-19-51)26-46(29-64-37-59)33-66-39(3)60)27-42-8-20-50(21-9-42)57-54(62)70-31-45-14-24-53(25-15-45)68-30-44-10-16-49(56-5)17-11-44;1-2;2-1-3;1-2/h6-28,37,56H,1,29-36H2,2-5H3,(H,57,62)(H,58,63);1-2H3;1H,(H2,2,3);1H2/b46-26-,47-28+,48-27+;;;.
What are the key properties of [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide?
[(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide has a molecular weight of 1073.21 g/mol, XLogP of 10.33, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[4-[[(E)-2-[[4-[(E)-2-(acetyloxymethyl)-3-prop-1-en-2-yloxyprop-1-enyl]phenoxy]methyl]-3-[4-[[4-[[4-(methylamino)phenyl]methoxy]phenyl]methoxycarbonylamino]phenyl]prop-2-enoxy]carbonylamino]phenyl]-2-(formyloxymethyl)prop-2-enyl] acetate;ethane;formaldehyde;formamide is sourced from PubChem (CID 142894517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).