4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide

C21H23N5O5 — CID 14523554

IUPAC4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCc1c(OCc2ccc(C(=O)Nc3nn[nH]n3)cc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C21H23N5O5/c1-4-5-16-17(9-8-15(12(2)27)19(16)28)31-11-14-7-6-13(10-18(14)30-3)20(29)22-21-23-25-26-24-21/h6-10,28H,4-5,11H2,1-3H3,(H2,22,23,24,25,26,29)
InChIKeyFDCPCYZJMGQKSY-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.90
Rot. Bonds9

About 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide

4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 14523554) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide
PubChem CID14523554
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCc1c(OCc2ccc(C(=O)Nc3nn[nH]n3)cc2OC)ccc(C(C)=O)c1O
InChIInChI=1S/C21H23N5O5/c1-4-5-16-17(9-8-15(12(2)27)19(16)28)31-11-14-7-6-13(10-18(14)30-3)20(29)22-21-23-25-26-24-21/h6-10,28H,4-5,11H2,1-3H3,(H2,22,23,24,25,26,29)
InChIKeyFDCPCYZJMGQKSY-UHFFFAOYSA-N
XLogP2.90
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide (CID 14523554) is 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide is CCCc1c(OCc2ccc(C(=O)Nc3nn[nH]n3)cc2OC)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is FDCPCYZJMGQKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-4-5-16-17(9-8-15(12(2)27)19(16)28)31-11-14-7-6-13(10-18(14)30-3)20(29)22-21-23-25-26-24-21/h6-10,28H,4-5,11H2,1-3H3,(H2,22,23,24,25,26,29).
What are the key properties of 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 425.45 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-methoxy-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 14523554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).