[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate

C51H63N3O8 — CID 20818399

IUPAC[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate
SMILESCCCCCCCCCCCCCCN(C(=O)Oc1ccc(COC(=O)Oc2ccc(N(CC)CC)cc2)cc1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12
InChIInChI=1S/C51H63N3O8/c1-5-8-9-10-11-12-13-14-15-16-17-20-36-54(46-24-21-22-43-42(46)34-35-44(48(43)55)49(56)52-45-23-18-19-25-47(45)59-4)50(57)61-40-30-26-38(27-31-40)37-60-51(58)62-41-32-28-39(29-33-41)53(6-2)7-3/h18-19,21-35,55H,5-17,20,36-37H2,1-4H3,(H,52,56)
InChIKeyWXXOMEMHZKKCJN-UHFFFAOYSA-N
MW846.08 g/mol
LogP13.07
Rot. Bonds24

About [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate

[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate (PubChem CID 20818399) has the molecular formula C51H63N3O8 and a molecular weight of 846.08 g/mol. Its IUPAC name is [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate.

Molecular Properties

Compound Name[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate
PubChem CID20818399
Molecular FormulaC51H63N3O8
Molecular Weight846.08 g/mol
Exact Mass845.46
IUPAC Name[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate
SMILESCCCCCCCCCCCCCCN(C(=O)Oc1ccc(COC(=O)Oc2ccc(N(CC)CC)cc2)cc1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12
InChIInChI=1S/C51H63N3O8/c1-5-8-9-10-11-12-13-14-15-16-17-20-36-54(46-24-21-22-43-42(46)34-35-44(48(43)55)49(56)52-45-23-18-19-25-47(45)59-4)50(57)61-40-30-26-38(27-31-40)37-60-51(58)62-41-32-28-39(29-33-41)53(6-2)7-3/h18-19,21-35,55H,5-17,20,36-37H2,1-4H3,(H,52,56)
InChIKeyWXXOMEMHZKKCJN-UHFFFAOYSA-N
XLogP13.07
TPSA126.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.08
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid
CID 20818377
N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide
CID 20732959
5-[acetyl(tetradecyl)amino]-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 22962195
2-[[6-[(2-formylphenyl)carbamoyl]-5-hydroxynaphthalen-1-yl]-tetradecylcarbamoyl]sulfanylacetic acid
CID 20818355
2-butoxy-4-methoxy-N-[2-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 69361719
4-hexoxy-N-(2-methoxyphenyl)benzamide
CID 4933658
N-[4-(diethylamino)phenyl]-2-hexoxybenzamide
CID 4941952
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
2-[hexyl(propyl)amino]-N-(2-methoxyphenyl)acetamide
CID 78820994
2-(N-ethylanilino)-N-(2-methoxyphenyl)acetamide
CID 17052689
ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
4-(diethylamino)-N-(2,4-dimethoxyphenyl)benzamide
CID 9120164

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate?
The IUPAC name of [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate (CID 20818399) is [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate.
What is the SMILES notation for [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate?
The canonical SMILES for [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate is CCCCCCCCCCCCCCN(C(=O)Oc1ccc(COC(=O)Oc2ccc(N(CC)CC)cc2)cc1)c1cccc2c(O)c(C(=O)Nc3ccccc3OC)ccc12.
What is the InChIKey of [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate?
The InChIKey is WXXOMEMHZKKCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N3O8/c1-5-8-9-10-11-12-13-14-15-16-17-20-36-54(46-24-21-22-43-42(46)34-35-44(48(43)55)49(56)52-45-23-18-19-25-47(45)59-4)50(57)61-40-30-26-38(27-31-40)37-60-51(58)62-41-32-28-39(29-33-41)53(6-2)7-3/h18-19,21-35,55H,5-17,20,36-37H2,1-4H3,(H,52,56).
What are the key properties of [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate?
[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate has a molecular weight of 846.08 g/mol, XLogP of 13.07, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate is sourced from PubChem (CID 20818399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).