[4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate

C29H34N2O5 — CID 155350959

IUPAC[4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate
SMILESCCCCCCCC(N)c1ccc(NC(=O)c2ccc(COC(=O)c3cc(O)ccc3O)cc2)cc1
InChIInChI=1S/C29H34N2O5/c1-2-3-4-5-6-7-26(30)21-12-14-23(15-13-21)31-28(34)22-10-8-20(9-11-22)19-36-29(35)25-18-24(32)16-17-27(25)33/h8-18,26,32-33H,2-7,19,30H2,1H3,(H,31,34)
InChIKeySXPXIFNWALUGBD-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.07
Rot. Bonds12

About [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate

[4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate (PubChem CID 155350959) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate.

Molecular Properties

Compound Name[4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate
PubChem CID155350959
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name[4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate
SMILESCCCCCCCC(N)c1ccc(NC(=O)c2ccc(COC(=O)c3cc(O)ccc3O)cc2)cc1
InChIInChI=1S/C29H34N2O5/c1-2-3-4-5-6-7-26(30)21-12-14-23(15-13-21)31-28(34)22-10-8-20(9-11-22)19-36-29(35)25-18-24(32)16-17-27(25)33/h8-18,26,32-33H,2-7,19,30H2,1H3,(H,31,34)
InChIKeySXPXIFNWALUGBD-UHFFFAOYSA-N
XLogP6.07
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate?
The IUPAC name of [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate (CID 155350959) is [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate.
What is the SMILES notation for [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate?
The canonical SMILES for [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate is CCCCCCCC(N)c1ccc(NC(=O)c2ccc(COC(=O)c3cc(O)ccc3O)cc2)cc1.
What is the InChIKey of [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate?
The InChIKey is SXPXIFNWALUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-2-3-4-5-6-7-26(30)21-12-14-23(15-13-21)31-28(34)22-10-8-20(9-11-22)19-36-29(35)25-18-24(32)16-17-27(25)33/h8-18,26,32-33H,2-7,19,30H2,1H3,(H,31,34).
What are the key properties of [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate?
[4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate has a molecular weight of 490.60 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(1-aminooctyl)phenyl]carbamoyl]phenyl]methyl 2,5-dihydroxybenzoate is sourced from PubChem (CID 155350959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).