methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate

C34H51NO5 — CID 139925524

IUPACmethyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(O)c(C(=O)OC)c2)cc1
InChIInChI=1S/C34H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-40-30-22-19-28(20-23-30)26-33(37)35-29-21-24-32(36)31(27-29)34(38)39-2/h19-24,27,36H,3-18,25-26H2,1-2H3,(H,35,37)
InChIKeyXXQKQJIMUWHRQB-UHFFFAOYSA-N
MW553.78 g/mol
LogP9.00
Rot. Bonds22

About methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate

methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate (PubChem CID 139925524) has the molecular formula C34H51NO5 and a molecular weight of 553.78 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate
PubChem CID139925524
Molecular FormulaC34H51NO5
Molecular Weight553.78 g/mol
Exact Mass553.38
IUPAC Namemethyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(O)c(C(=O)OC)c2)cc1
InChIInChI=1S/C34H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-40-30-22-19-28(20-23-30)26-33(37)35-29-21-24-32(36)31(27-29)34(38)39-2/h19-24,27,36H,3-18,25-26H2,1-2H3,(H,35,37)
InChIKeyXXQKQJIMUWHRQB-UHFFFAOYSA-N
XLogP9.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 54520476
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CID 4939326
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CID 102407595
methyl 2-(4-methoxycarbonylanilino)-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 139880250
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
N-(4-decoxyphenyl)butanamide
CID 143303175
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
N-(4-hexoxyphenyl)-2-(2-methylphenyl)acetamide
CID 26163356
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate (CID 139925524) is methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate is CCCCCCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccc(O)c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate?
The InChIKey is XXQKQJIMUWHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-40-30-22-19-28(20-23-30)26-33(37)35-29-21-24-32(36)31(27-29)34(38)39-2/h19-24,27,36H,3-18,25-26H2,1-2H3,(H,35,37).
What are the key properties of methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate?
methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate has a molecular weight of 553.78 g/mol, XLogP of 9.00, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[[2-(4-octadecoxyphenyl)acetyl]amino]benzoate is sourced from PubChem (CID 139925524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).