[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate

C42H74N2O8 — CID 170181381

IUPAC[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate
SMILESCCCCCCCCC(O)CN(CCCCC(=O)Oc1c(OC)cc(/C=C/C(=O)OCCCN(C)C)cc1OC)CC(CCCCCCCC)OC
InChIInChI=1S/C42H74N2O8/c1-8-10-12-14-16-18-23-36(45)33-44(34-37(48-5)24-19-17-15-13-11-9-2)29-21-20-25-41(47)52-42-38(49-6)31-35(32-39(42)50-7)26-27-40(46)51-30-22-28-43(3)4/h26-27,31-32,36-37,45H,8-25,28-30,33-34H2,1-7H3/b27-26+
InChIKeyVZPMMSCKZVMIPL-CYYJNZCTSA-N
MW735.06 g/mol
LogP8.47
Rot. Bonds33

About [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate

[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate (PubChem CID 170181381) has the molecular formula C42H74N2O8 and a molecular weight of 735.06 g/mol. Its IUPAC name is [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate.

Molecular Properties

Compound Name[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate
PubChem CID170181381
Molecular FormulaC42H74N2O8
Molecular Weight735.06 g/mol
Exact Mass734.54
IUPAC Name[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate
SMILESCCCCCCCCC(O)CN(CCCCC(=O)Oc1c(OC)cc(/C=C/C(=O)OCCCN(C)C)cc1OC)CC(CCCCCCCC)OC
InChIInChI=1S/C42H74N2O8/c1-8-10-12-14-16-18-23-36(45)33-44(34-37(48-5)24-19-17-15-13-11-9-2)29-21-20-25-41(47)52-42-38(49-6)31-35(32-39(42)50-7)26-27-40(46)51-30-22-28-43(3)4/h26-27,31-32,36-37,45H,8-25,28-30,33-34H2,1-7H3/b27-26+
InChIKeyVZPMMSCKZVMIPL-CYYJNZCTSA-N
XLogP8.47
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.06
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2,6-dimethoxyphenyl) 4-[bis(2-hydroxytetradecyl)amino]butanoate;3-methoxy-N,N-dimethylpropan-1-amine
CID 157043257
[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate
CID 168740856
4-O-[4-[3-(dimethylamino)propoxycarbonyl]-2,6-dimethoxyphenyl] 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethyl] butanedioate
CID 178080949
3-(dimethylamino)propyl 4-[4-[bis(2-hydroxytetradecyl)amino]butanoyloxy]-3-butan-2-yl-5-methylbenzoate
CID 176659222
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
CID 155539307
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate?
The IUPAC name of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate (CID 170181381) is [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate.
What is the SMILES notation for [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate?
The canonical SMILES for [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate is CCCCCCCCC(O)CN(CCCCC(=O)Oc1c(OC)cc(/C=C/C(=O)OCCCN(C)C)cc1OC)CC(CCCCCCCC)OC.
What is the InChIKey of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate?
The InChIKey is VZPMMSCKZVMIPL-CYYJNZCTSA-N. The full InChI is InChI=1S/C42H74N2O8/c1-8-10-12-14-16-18-23-36(45)33-44(34-37(48-5)24-19-17-15-13-11-9-2)29-21-20-25-41(47)52-42-38(49-6)31-35(32-39(42)50-7)26-27-40(46)51-30-22-28-43(3)4/h26-27,31-32,36-37,45H,8-25,28-30,33-34H2,1-7H3/b27-26+.
What are the key properties of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate?
[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate has a molecular weight of 735.06 g/mol, XLogP of 8.47, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 5-[2-hydroxydecyl(2-methoxydecyl)amino]pentanoate is sourced from PubChem (CID 170181381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).