methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate

C39H60N2O5 — CID 175030309

IUPACmethyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cccc2c1CN(C(CC(=O)OC)c1ccc(OC)c(OCC)c1)C2
InChIInChI=1S/C39H60N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(42)40-34-23-21-22-32-29-41(30-33(32)34)35(28-39(43)45-4)31-25-26-36(44-3)37(27-31)46-6-2/h21-23,25-27,35H,5-20,24,28-30H2,1-4H3,(H,40,42)
InChIKeyPEUIHUDEDSBJNG-UHFFFAOYSA-N
MW636.92 g/mol
LogP9.91
Rot. Bonds24

About methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate

methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate (PubChem CID 175030309) has the molecular formula C39H60N2O5 and a molecular weight of 636.92 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate
PubChem CID175030309
Molecular FormulaC39H60N2O5
Molecular Weight636.92 g/mol
Exact Mass636.45
IUPAC Namemethyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1cccc2c1CN(C(CC(=O)OC)c1ccc(OC)c(OCC)c1)C2
InChIInChI=1S/C39H60N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(42)40-34-23-21-22-32-29-41(30-33(32)34)35(28-39(43)45-4)31-25-26-36(44-3)37(27-31)46-6-2/h21-23,25-27,35H,5-20,24,28-30H2,1-4H3,(H,40,42)
InChIKeyPEUIHUDEDSBJNG-UHFFFAOYSA-N
XLogP9.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate?
The IUPAC name of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate (CID 175030309) is methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate?
The canonical SMILES for methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate is CCCCCCCCCCCCCCCCCC(=O)Nc1cccc2c1CN(C(CC(=O)OC)c1ccc(OC)c(OCC)c1)C2.
What is the InChIKey of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate?
The InChIKey is PEUIHUDEDSBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(42)40-34-23-21-22-32-29-41(30-33(32)34)35(28-39(43)45-4)31-25-26-36(44-3)37(27-31)46-6-2/h21-23,25-27,35H,5-20,24,28-30H2,1-4H3,(H,40,42).
What are the key properties of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate?
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate has a molecular weight of 636.92 g/mol, XLogP of 9.91, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(octadecanoylamino)-1,3-dihydroisoindol-2-yl]propanoate is sourced from PubChem (CID 175030309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).