4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid

C27H34N2O5 — CID 10479667

IUPAC4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
SMILESCCC1(CC)C(=O)N(C(=O)NCCCCCCc2ccccc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H34N2O5/c1-3-27(4-2)24(32)29(25(27)34-22-17-15-21(16-18-22)23(30)31)26(33)28-19-11-6-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-18,25H,3-6,8,11-12,19H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyHVVVIISNVRPGCR-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.25
Rot. Bonds12

About 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid

4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid (PubChem CID 10479667) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
PubChem CID10479667
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
SMILESCCC1(CC)C(=O)N(C(=O)NCCCCCCc2ccccc2)C1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H34N2O5/c1-3-27(4-2)24(32)29(25(27)34-22-17-15-21(16-18-22)23(30)31)26(33)28-19-11-6-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-18,25H,3-6,8,11-12,19H2,1-2H3,(H,28,33)(H,30,31)
InChIKeyHVVVIISNVRPGCR-UHFFFAOYSA-N
XLogP5.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
CID 68732322
(2S)-2-[4-[2-(dimethylamino)ethyl-ethylcarbamoyl]phenoxy]-3,3-diethyl-4-oxo-N-[4-[4-(trifluoromethyl)phenyl]butyl]azetidine-1-carboxamide
CID 68731607
benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
CID 68732205
tert-butyl 4-[1-(benzylcarbamoyl)-3,3-dimethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10093833
benzyl 4-[[1-(benzylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxymethyl]benzoate
CID 10458654
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-(10-phenyldecylamino)benzoic acid
CID 13079660
8-phenyloctylcarbamic acid
CID 90271205
butyl N-(5-phenylpentyl)carbamate
CID 69404409
1-(5-phenylpentylcarbamoyl)piperidine-4-carboxylic acid
CID 122000468
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(3-phenylpropyl)benzamide
CID 25395722
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid (CID 10479667) is 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid is CCC1(CC)C(=O)N(C(=O)NCCCCCCc2ccccc2)C1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid?
The InChIKey is HVVVIISNVRPGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-3-27(4-2)24(32)29(25(27)34-22-17-15-21(16-18-22)23(30)31)26(33)28-19-11-6-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-18,25H,3-6,8,11-12,19H2,1-2H3,(H,28,33)(H,30,31).
What are the key properties of 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid?
4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid has a molecular weight of 466.58 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 10479667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).