[2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone

C23H28N4O4 — CID 21277017

IUPAC[2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone
SMILESCCCc1c(OCCCCc2nnn(C)n2)ccc(C(=O)c2ccccc2OC)c1O
InChIInChI=1S/C23H28N4O4/c1-4-9-16-20(31-15-8-7-12-21-24-26-27(2)25-21)14-13-18(22(16)28)23(29)17-10-5-6-11-19(17)30-3/h5-6,10-11,13-14,28H,4,7-9,12,15H2,1-3H3
InChIKeyNTXSGUHOBWMILZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.51
Rot. Bonds11

About [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone

[2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone (PubChem CID 21277017) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone
PubChem CID21277017
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone
SMILESCCCc1c(OCCCCc2nnn(C)n2)ccc(C(=O)c2ccccc2OC)c1O
InChIInChI=1S/C23H28N4O4/c1-4-9-16-20(31-15-8-7-12-21-24-26-27(2)25-21)14-13-18(22(16)28)23(29)17-10-5-6-11-19(17)30-3/h5-6,10-11,13-14,28H,4,7-9,12,15H2,1-3H3
InChIKeyNTXSGUHOBWMILZ-UHFFFAOYSA-N
XLogP3.51
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone?
The IUPAC name of [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone (CID 21277017) is [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone is CCCc1c(OCCCCc2nnn(C)n2)ccc(C(=O)c2ccccc2OC)c1O.
What is the InChIKey of [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone?
The InChIKey is NTXSGUHOBWMILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-9-16-20(31-15-8-7-12-21-24-26-27(2)25-21)14-13-18(22(16)28)23(29)17-10-5-6-11-19(17)30-3/h5-6,10-11,13-14,28H,4,7-9,12,15H2,1-3H3.
What are the key properties of [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone?
[2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone has a molecular weight of 424.50 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 21277017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).