[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate

C42H55NO6 — CID 135012358

IUPAC[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1)OC(=O)Cc1ccccc1
InChIInChI=1S/C42H55NO6/c1-3-4-5-18-25-37(48-41(45)31-34-21-14-12-15-22-34)26-19-10-8-6-7-9-11-20-27-40(44)43-33-36-28-29-38(39(30-36)47-2)49-42(46)32-35-23-16-13-17-24-35/h10,12-17,19,21-24,28-30,37H,3-9,11,18,20,25-27,31-33H2,1-2H3,(H,43,44)/b19-10-/t37-/m1/s1
InChIKeyRDKZTLAXXKPYHO-ZGUMAHMYSA-N
MW669.90 g/mol
LogP9.26
Rot. Bonds24

About [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate

[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate (PubChem CID 135012358) has the molecular formula C42H55NO6 and a molecular weight of 669.90 g/mol. Its IUPAC name is [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate
PubChem CID135012358
Molecular FormulaC42H55NO6
Molecular Weight669.90 g/mol
Exact Mass669.40
IUPAC Name[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1)OC(=O)Cc1ccccc1
InChIInChI=1S/C42H55NO6/c1-3-4-5-18-25-37(48-41(45)31-34-21-14-12-15-22-34)26-19-10-8-6-7-9-11-20-27-40(44)43-33-36-28-29-38(39(30-36)47-2)49-42(46)32-35-23-16-13-17-24-35/h10,12-17,19,21-24,28-30,37H,3-9,11,18,20,25-27,31-33H2,1-2H3,(H,43,44)/b19-10-/t37-/m1/s1
InChIKeyRDKZTLAXXKPYHO-ZGUMAHMYSA-N
XLogP9.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.90
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate with MolForge

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Related Compounds

[(Z,7R)-18-[(4-hydroxy-3-methoxyphenyl)methylamino]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 25171466
ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
CID 142469277
[(7R)-18-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-18-oxooctadec-9-en-7-yl] 2-phenylacetate
CID 91395007
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
(Z)-N-[[4-[amino(cyclopropyl)methoxy]-3-methoxyphenyl]methyl]octadec-9-enamide
CID 67783345
(Z)-N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]tetradec-9-enamide
CID 67825156
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
CID 70624698
(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
CID 170156922
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
CID 91715808

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate?
The IUPAC name of [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate (CID 135012358) is [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate?
The canonical SMILES for [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate is CCCCCC[C@H](C/C=C\CCCCCCCC(=O)NCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1)OC(=O)Cc1ccccc1.
What is the InChIKey of [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate?
The InChIKey is RDKZTLAXXKPYHO-ZGUMAHMYSA-N. The full InChI is InChI=1S/C42H55NO6/c1-3-4-5-18-25-37(48-41(45)31-34-21-14-12-15-22-34)26-19-10-8-6-7-9-11-20-27-40(44)43-33-36-28-29-38(39(30-36)47-2)49-42(46)32-35-23-16-13-17-24-35/h10,12-17,19,21-24,28-30,37H,3-9,11,18,20,25-27,31-33H2,1-2H3,(H,43,44)/b19-10-/t37-/m1/s1.
What are the key properties of [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate?
[2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate has a molecular weight of 669.90 g/mol, XLogP of 9.26, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(Z,12R)-12-(2-phenylacetyl)oxyoctadec-9-enoyl]amino]methyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 135012358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).