1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid

C29H37NO6 — CID 19857694

IUPAC1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)N3CCCC3C(=O)O)cc2)cc1
InChIInChI=1S/C29H37NO6/c1-2-3-4-5-6-7-8-9-21-35-24-16-14-23(15-17-24)29(34)36-25-18-12-22(13-19-25)27(31)30-20-10-11-26(30)28(32)33/h12-19,26H,2-11,20-21H2,1H3,(H,32,33)
InChIKeyDSBVFGYOMOEPJS-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.11
Rot. Bonds14

About 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid

1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19857694) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID19857694
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)N3CCCC3C(=O)O)cc2)cc1
InChIInChI=1S/C29H37NO6/c1-2-3-4-5-6-7-8-9-21-35-24-16-14-23(15-17-24)29(34)36-25-18-12-22(13-19-25)27(31)30-20-10-11-26(30)28(32)33/h12-19,26H,2-11,20-21H2,1H3,(H,32,33)
InChIKeyDSBVFGYOMOEPJS-UHFFFAOYSA-N
XLogP6.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
CID 102208723
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid (CID 19857694) is 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)N3CCCC3C(=O)O)cc2)cc1.
What is the InChIKey of 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DSBVFGYOMOEPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-2-3-4-5-6-7-8-9-21-35-24-16-14-23(15-17-24)29(34)36-25-18-12-22(13-19-25)27(31)30-20-10-11-26(30)28(32)33/h12-19,26H,2-11,20-21H2,1H3,(H,32,33).
What are the key properties of 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid?
1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 6.11, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19857694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).