[3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate

C27H26N2O6 — CID 5287747

IUPAC[3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate
SMILESO=C(NC1CNCCCC1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)
InChIKeySQLYTJZXRRDERK-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.04
Rot. Bonds6

About [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate

[3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate (PubChem CID 5287747) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate.

Molecular Properties

Compound Name[3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate
PubChem CID5287747
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate
SMILESO=C(NC1CNCCCC1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)
InChIKeySQLYTJZXRRDERK-UHFFFAOYSA-N
XLogP3.04
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate?
The IUPAC name of [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate (CID 5287747) is [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate.
What is the SMILES notation for [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate?
The canonical SMILES for [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate is O=C(NC1CNCCCC1OC(=O)c1ccc(C(=O)c2ccccc2O)cc1)c1ccc(O)cc1.
What is the InChIKey of [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate?
The InChIKey is SQLYTJZXRRDERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33).
What are the key properties of [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate?
[3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate has a molecular weight of 474.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(2-hydroxybenzoyl)benzoate is sourced from PubChem (CID 5287747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).