4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate

C36H54N2O6 — CID 118371395

IUPAC4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)OCc1ccc(N)cc1)OC(=O)CCC(=O)OCc1ccc(N)cc1
InChIInChI=1S/C36H54N2O6/c1-2-3-4-11-14-33(44-36(41)26-25-35(40)43-28-30-19-23-32(38)24-20-30)15-12-9-7-5-6-8-10-13-16-34(39)42-27-29-17-21-31(37)22-18-29/h17-24,33H,2-16,25-28,37-38H2,1H3/t33-/m1/s1
InChIKeyQDXJHXHCAUXHPP-MGBGTMOVSA-N
MW610.84 g/mol
LogP8.20
Rot. Bonds24

About 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate

4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate (PubChem CID 118371395) has the molecular formula C36H54N2O6 and a molecular weight of 610.84 g/mol. Its IUPAC name is 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
PubChem CID118371395
Molecular FormulaC36H54N2O6
Molecular Weight610.84 g/mol
Exact Mass610.40
IUPAC Name4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate
SMILESCCCCCC[C@H](CCCCCCCCCCC(=O)OCc1ccc(N)cc1)OC(=O)CCC(=O)OCc1ccc(N)cc1
InChIInChI=1S/C36H54N2O6/c1-2-3-4-11-14-33(44-36(41)26-25-35(40)43-28-30-19-23-32(38)24-20-30)15-12-9-7-5-6-8-10-13-16-34(39)42-27-29-17-21-31(37)22-18-29/h17-24,33H,2-16,25-28,37-38H2,1H3/t33-/m1/s1
InChIKeyQDXJHXHCAUXHPP-MGBGTMOVSA-N
XLogP8.20
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
4-O-[(7R)-18-[3-(4-aminophenyl)propoxy]-18-oxooctadecan-7-yl] 1-O-[3-(4-aminophenyl)propyl] butanedioate
CID 118371398
benzyl 12-methoxyoctadecanoate
CID 174381311
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
dodecan-5-yl nonanoate
CID 86190865
undecan-5-yl hexanoate
CID 89466850
lithium;ethanol;heptadecan-9-yl octanoate;(4-propoxyphenyl)methyl hexanoate;undecyl hexanoate;hydroxide
CID 176570945

Frequently Asked Questions

What is the IUPAC name of 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate?
The IUPAC name of 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate (CID 118371395) is 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate.
What is the SMILES notation for 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate?
The canonical SMILES for 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate is CCCCCC[C@H](CCCCCCCCCCC(=O)OCc1ccc(N)cc1)OC(=O)CCC(=O)OCc1ccc(N)cc1.
What is the InChIKey of 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate?
The InChIKey is QDXJHXHCAUXHPP-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H54N2O6/c1-2-3-4-11-14-33(44-36(41)26-25-35(40)43-28-30-19-23-32(38)24-20-30)15-12-9-7-5-6-8-10-13-16-34(39)42-27-29-17-21-31(37)22-18-29/h17-24,33H,2-16,25-28,37-38H2,1H3/t33-/m1/s1.
What are the key properties of 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate?
4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate has a molecular weight of 610.84 g/mol, XLogP of 8.20, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(7R)-18-[(4-aminophenyl)methoxy]-18-oxooctadecan-7-yl] 1-O-[(4-aminophenyl)methyl] butanedioate is sourced from PubChem (CID 118371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).