2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde

C25H30N4O4 — CID 87963254

IUPAC2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde
SMILESCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C=O)C2CCCC2)c1O
InChIInChI=1S/C25H30N4O4/c1-17-23(13-12-21(24(17)31)22(16-30)18-6-2-3-7-18)33-15-5-4-14-32-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-13,16,18,22,31H,2-7,14-15H2,1H3,(H,26,27,28,29)
InChIKeyJEZKDELEAMYDAN-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.59
Rot. Bonds11

About 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde

2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde (PubChem CID 87963254) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde
PubChem CID87963254
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde
SMILESCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C=O)C2CCCC2)c1O
InChIInChI=1S/C25H30N4O4/c1-17-23(13-12-21(24(17)31)22(16-30)18-6-2-3-7-18)33-15-5-4-14-32-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-13,16,18,22,31H,2-7,14-15H2,1H3,(H,26,27,28,29)
InChIKeyJEZKDELEAMYDAN-UHFFFAOYSA-N
XLogP4.59
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
The IUPAC name of 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde (CID 87963254) is 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde is Cc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C=O)C2CCCC2)c1O.
What is the InChIKey of 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
The InChIKey is JEZKDELEAMYDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-17-23(13-12-21(24(17)31)22(16-30)18-6-2-3-7-18)33-15-5-4-14-32-20-10-8-19(9-11-20)25-26-28-29-27-25/h8-13,16,18,22,31H,2-7,14-15H2,1H3,(H,26,27,28,29).
What are the key properties of 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde has a molecular weight of 450.54 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde is sourced from PubChem (CID 87963254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).