ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate

C46H53Cl2NO5 — CID 170203530

IUPACethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate
SMILESC=C(CC(O)CN1CCc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5C)CC(CC(O)CC(=O)OCC)CC6)c4Cl)c3Cl)c(C)c2C1)OCC
InChIInChI=1S/C46H53Cl2NO5/c1-6-53-28(3)22-35(51)26-49-21-20-33-17-19-37(30(5)43(33)27-49)39-11-9-13-41(46(39)48)40-12-8-10-38(45(40)47)36-18-16-32-15-14-31(24-42(32)29(36)4)23-34(50)25-44(52)54-7-2/h8-13,16-19,31,34-35,50-51H,3,6-7,14-15,20-27H2,1-2,4-5H3
InChIKeyFZKZEHKDGKUEKO-UHFFFAOYSA-N
MW770.84 g/mol
LogP10.08
Rot. Bonds14

About ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate

ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate (PubChem CID 170203530) has the molecular formula C46H53Cl2NO5 and a molecular weight of 770.84 g/mol. Its IUPAC name is ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate
PubChem CID170203530
Molecular FormulaC46H53Cl2NO5
Molecular Weight770.84 g/mol
Exact Mass769.33
IUPAC Nameethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate
SMILESC=C(CC(O)CN1CCc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5C)CC(CC(O)CC(=O)OCC)CC6)c4Cl)c3Cl)c(C)c2C1)OCC
InChIInChI=1S/C46H53Cl2NO5/c1-6-53-28(3)22-35(51)26-49-21-20-33-17-19-37(30(5)43(33)27-49)39-11-9-13-41(46(39)48)40-12-8-10-38(45(40)47)36-18-16-32-15-14-31(24-42(32)29(36)4)23-34(50)25-44(52)54-7-2/h8-13,16-19,31,34-35,50-51H,3,6-7,14-15,20-27H2,1-2,4-5H3
InChIKeyFZKZEHKDGKUEKO-UHFFFAOYSA-N
XLogP10.08
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.84
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate (CID 170203530) is ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate is C=C(CC(O)CN1CCc2ccc(-c3cccc(-c4cccc(-c5ccc6c(c5C)CC(CC(O)CC(=O)OCC)CC6)c4Cl)c3Cl)c(C)c2C1)OCC.
What is the InChIKey of ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate?
The InChIKey is FZKZEHKDGKUEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53Cl2NO5/c1-6-53-28(3)22-35(51)26-49-21-20-33-17-19-37(30(5)43(33)27-49)39-11-9-13-41(46(39)48)40-12-8-10-38(45(40)47)36-18-16-32-15-14-31(24-42(32)29(36)4)23-34(50)25-44(52)54-7-2/h8-13,16-19,31,34-35,50-51H,3,6-7,14-15,20-27H2,1-2,4-5H3.
What are the key properties of ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate?
ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate has a molecular weight of 770.84 g/mol, XLogP of 10.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[2-chloro-3-[2-chloro-3-[2-(4-ethoxy-2-hydroxypent-4-enyl)-8-methyl-3,4-dihydro-1H-isoquinolin-7-yl]phenyl]phenyl]-8-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 170203530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).