1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone

C23H29N5O3 — CID 67554472

IUPAC1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCCC(N)c2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H29N5O3/c1-3-6-19-21(13-12-18(15(2)29)22(19)30)31-14-5-4-7-20(24)16-8-10-17(11-9-16)23-25-27-28-26-23/h8-13,20,30H,3-7,14,24H2,1-2H3,(H,25,26,27,28)
InChIKeyZHZHYERMXOWJNF-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.98
Rot. Bonds11

About 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 67554472) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID67554472
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCCC(N)c2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H29N5O3/c1-3-6-19-21(13-12-18(15(2)29)22(19)30)31-14-5-4-7-20(24)16-8-10-17(11-9-16)23-25-27-28-26-23/h8-13,20,30H,3-7,14,24H2,1-2H3,(H,25,26,27,28)
InChIKeyZHZHYERMXOWJNF-UHFFFAOYSA-N
XLogP3.98
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
CID 13295530
1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
CID 10322819
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 13019363
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-iodo-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19851951
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 67554472) is 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCCCCC(N)c2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is ZHZHYERMXOWJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-3-6-19-21(13-12-18(15(2)29)22(19)30)31-14-5-4-7-20(24)16-8-10-17(11-9-16)23-25-27-28-26-23/h8-13,20,30H,3-7,14,24H2,1-2H3,(H,25,26,27,28).
What are the key properties of 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 423.52 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 67554472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).