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

C22H26N4O4 — CID 87963256

IUPAC2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(CC=O)c1O
InChIInChI=1S/C22H26N4O4/c1-2-5-19-20(11-8-16(12-13-27)21(19)28)30-15-4-3-14-29-18-9-6-17(7-10-18)22-23-25-26-24-22/h6-11,13,28H,2-5,12,14-15H2,1H3,(H,23,24,25,26)
InChIKeyLRFPLKGCQFGDMR-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.50
Rot. Bonds12

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

2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde (PubChem CID 87963256) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde
PubChem CID87963256
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(CC=O)c1O
InChIInChI=1S/C22H26N4O4/c1-2-5-19-20(11-8-16(12-13-27)21(19)28)30-15-4-3-14-29-18-9-6-17(7-10-18)22-23-25-26-24-22/h6-11,13,28H,2-5,12,14-15H2,1H3,(H,23,24,25,26)
InChIKeyLRFPLKGCQFGDMR-UHFFFAOYSA-N
XLogP3.50
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
The IUPAC name of 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde (CID 87963256) is 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(CC=O)c1O.
What is the InChIKey of 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
The InChIKey is LRFPLKGCQFGDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-5-19-20(11-8-16(12-13-27)21(19)28)30-15-4-3-14-29-18-9-6-17(7-10-18)22-23-25-26-24-22/h6-11,13,28H,2-5,12,14-15H2,1H3,(H,23,24,25,26).
What are the key properties of 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde?
2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde has a molecular weight of 410.47 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]acetaldehyde is sourced from PubChem (CID 87963256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).