9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate

C27H47NO4 — CID 176548799

IUPAC9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)OCCCCCCCCCNCCO)cc1
InChIInChI=1S/C27H47NO4/c1-2-3-4-5-8-11-14-23-31-26-18-16-25(17-19-26)27(30)32-24-15-12-9-6-7-10-13-20-28-21-22-29/h16-19,28-29H,2-15,20-24H2,1H3
InChIKeyNIZREZJQEKFIRS-UHFFFAOYSA-N
MW449.68 g/mol
LogP6.29
Rot. Bonds22

About 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate

9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate (PubChem CID 176548799) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate.

Molecular Properties

Compound Name9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
PubChem CID176548799
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Name9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)OCCCCCCCCCNCCO)cc1
InChIInChI=1S/C27H47NO4/c1-2-3-4-5-8-11-14-23-31-26-18-16-25(17-19-26)27(30)32-24-15-12-9-6-7-10-13-20-28-21-22-29/h16-19,28-29H,2-15,20-24H2,1H3
InChIKeyNIZREZJQEKFIRS-UHFFFAOYSA-N
XLogP6.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
2-methoxyethyl 4-decoxybenzoate
CID 54021370
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
propyl 4-butoxybenzoate
CID 43389566
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate?
The IUPAC name of 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate (CID 176548799) is 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate.
What is the SMILES notation for 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate?
The canonical SMILES for 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)OCCCCCCCCCNCCO)cc1.
What is the InChIKey of 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate?
The InChIKey is NIZREZJQEKFIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO4/c1-2-3-4-5-8-11-14-23-31-26-18-16-25(17-19-26)27(30)32-24-15-12-9-6-7-10-13-20-28-21-22-29/h16-19,28-29H,2-15,20-24H2,1H3.
What are the key properties of 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate?
9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate has a molecular weight of 449.68 g/mol, XLogP of 6.29, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate is sourced from PubChem (CID 176548799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).