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

C22H25N5O6 — CID 13019363

IUPAC4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCc1c(OCCCOc2ccc(C(=O)Nc3nn[nH]n3)c(O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25N5O6/c1-3-5-17-19(9-8-15(13(2)28)20(17)30)33-11-4-10-32-14-6-7-16(18(29)12-14)21(31)23-22-24-26-27-25-22/h6-9,12,29-30H,3-5,10-11H2,1-2H3,(H2,23,24,25,26,27,31)
InChIKeyOLWQUXKCROXBCF-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.87
Rot. Bonds11

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

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 13019363) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
PubChem CID13019363
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCc1c(OCCCOc2ccc(C(=O)Nc3nn[nH]n3)c(O)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25N5O6/c1-3-5-17-19(9-8-15(13(2)28)20(17)30)33-11-4-10-32-14-6-7-16(18(29)12-14)21(31)23-22-24-26-27-25-22/h6-9,12,29-30H,3-5,10-11H2,1-2H3,(H2,23,24,25,26,27,31)
InChIKeyOLWQUXKCROXBCF-UHFFFAOYSA-N
XLogP2.87
TPSA159.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
CID 10322819
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-iodo-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19851951
N-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxamide;N-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-2H-tetrazole-5-carboxamide
CID 88636626
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 67554472
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide (CID 13019363) is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide is CCCc1c(OCCCOc2ccc(C(=O)Nc3nn[nH]n3)c(O)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is OLWQUXKCROXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-3-5-17-19(9-8-15(13(2)28)20(17)30)33-11-4-10-32-14-6-7-16(18(29)12-14)21(31)23-22-24-26-27-25-22/h6-9,12,29-30H,3-5,10-11H2,1-2H3,(H2,23,24,25,26,27,31).
What are the key properties of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide?
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 455.47 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 13019363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).