(Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol

C49H45NO9 — CID 135504789

IUPAC(Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol
SMILESCOCOc1cc(OCc2ccccc2)c(OC)cc1/C(O)=C(\c1ccc(OCc2ccccc2)c(OC)c1)c1nccc2cc(OCc3ccccc3)c(OC)cc12
InChIInChI=1S/C49H45NO9/c1-52-32-59-41-28-46(58-31-35-18-12-7-13-19-35)44(55-4)27-39(41)49(51)47(37-20-21-40(42(25-37)53-2)56-29-33-14-8-5-9-15-33)48-38-26-43(54-3)45(24-36(38)22-23-50-48)57-30-34-16-10-6-11-17-34/h5-28,51H,29-32H2,1-4H3/b49-47-
InChIKeyNPHCJMYHVABSBU-RYMJNUNPSA-N
MW791.90 g/mol
LogP10.45
Rot. Bonds18

About (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol

(Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol (PubChem CID 135504789) has the molecular formula C49H45NO9 and a molecular weight of 791.90 g/mol. Its IUPAC name is (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol.

Molecular Properties

Compound Name(Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol
PubChem CID135504789
Molecular FormulaC49H45NO9
Molecular Weight791.90 g/mol
Exact Mass791.31
IUPAC Name(Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol
SMILESCOCOc1cc(OCc2ccccc2)c(OC)cc1/C(O)=C(\c1ccc(OCc2ccccc2)c(OC)c1)c1nccc2cc(OCc3ccccc3)c(OC)cc12
InChIInChI=1S/C49H45NO9/c1-52-32-59-41-28-46(58-31-35-18-12-7-13-19-35)44(55-4)27-39(41)49(51)47(37-20-21-40(42(25-37)53-2)56-29-33-14-8-5-9-15-33)48-38-26-43(54-3)45(24-36(38)22-23-50-48)57-30-34-16-10-6-11-17-34/h5-28,51H,29-32H2,1-4H3/b49-47-
InChIKeyNPHCJMYHVABSBU-RYMJNUNPSA-N
XLogP10.45
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.90
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol with MolForge

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Related Compounds

Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Octaverine
CID 68363
alpha-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-1-isoquinolinemethanol
CID 275192
Melosmine
CID 72329
1,3-Benzodioxolo[5,6-a]benzo[g]quinolizin-7-ium, 9-ethoxy-5,6-dihydro-10-methoxy-
CID 10790783
(+)-Cycleatjehenine
CID 44559029
Isoquinolinium, 1-((4-methoxyphenyl)methyl)-2-methyl-5,6,7-trimethoxy-, iodide
CID 199654
1,3-Benzodioxolo[5,6-a]benzo[g]quinolizin-7-ium, 9-(heptyloxy)-5,6-dihydro-10-methoxy-
CID 70681247
(+)-Cycleatjehine
CID 44559030
5-(3,4,5-Trimethoxyphenyl)-[1,3]dioxolo[4,5-g]isoquinoline
CID 221307
7-Methoxy-1-(3,4,5-trimethoxyphenyl)isoquinoline
CID 146562808

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol?
The IUPAC name of (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol (CID 135504789) is (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol.
What is the SMILES notation for (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol?
The canonical SMILES for (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol is COCOc1cc(OCc2ccccc2)c(OC)cc1/C(O)=C(\c1ccc(OCc2ccccc2)c(OC)c1)c1nccc2cc(OCc3ccccc3)c(OC)cc12.
What is the InChIKey of (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol?
The InChIKey is NPHCJMYHVABSBU-RYMJNUNPSA-N. The full InChI is InChI=1S/C49H45NO9/c1-52-32-59-41-28-46(58-31-35-18-12-7-13-19-35)44(55-4)27-39(41)49(51)47(37-20-21-40(42(25-37)53-2)56-29-33-14-8-5-9-15-33)48-38-26-43(54-3)45(24-36(38)22-23-50-48)57-30-34-16-10-6-11-17-34/h5-28,51H,29-32H2,1-4H3/b49-47-.
What are the key properties of (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol?
(Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol has a molecular weight of 791.90 g/mol, XLogP of 10.45, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-methoxy-2-(methoxymethoxy)-4-phenylmethoxyphenyl]-2-(7-methoxy-6-phenylmethoxyisoquinolin-1-yl)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenol is sourced from PubChem (CID 135504789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).