sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate

C23H25ClN5NaO5 — CID 23690849

IUPACsodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate
SMILESCCCc1c(OCCCOc2cc(NC(=O)c3nn[nH]n3)c(C)cc2Cl)ccc(C(C)=O)c1[O-].[Na+]
InChIInChI=1S/C23H26ClN5O5.Na/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22;/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29);/q;+1/p-1
InChIKeyCVJQNXSZKDSPCK-UHFFFAOYSA-M
MW509.93 g/mol
LogP0.49
Rot. Bonds11

About sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate

sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate (PubChem CID 23690849) has the molecular formula C23H25ClN5NaO5 and a molecular weight of 509.93 g/mol. Its IUPAC name is sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate.

Molecular Properties

Compound Namesodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate
PubChem CID23690849
Molecular FormulaC23H25ClN5NaO5
Molecular Weight509.93 g/mol
Exact Mass509.14
IUPAC Namesodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate
SMILESCCCc1c(OCCCOc2cc(NC(=O)c3nn[nH]n3)c(C)cc2Cl)ccc(C(C)=O)c1[O-].[Na+]
InChIInChI=1S/C23H26ClN5O5.Na/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22;/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29);/q;+1/p-1
InChIKeyCVJQNXSZKDSPCK-UHFFFAOYSA-M
XLogP0.49
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-iodo-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19851951
N-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-4-fluoro-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19818664
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 13019363
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
N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenyl)-2-hydroxypropoxy]-4-chloro-2-methylphenyl]-1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxamide;1-[4-[3-(5-amino-2-chloro-4-methylphenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 88596736
1-[2-hydroxy-4-[3-(3-methyl-4-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19852001
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
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-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
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-[4-(2H-tetrazol-5-yl)-3-(trifluoromethyl)phenoxy]butoxy]phenyl]ethanone
CID 10322819
methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate
CID 139780491

Frequently Asked Questions

What is the IUPAC name of sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate?
The IUPAC name of sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate (CID 23690849) is sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate.
What is the SMILES notation for sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate?
The canonical SMILES for sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate is CCCc1c(OCCCOc2cc(NC(=O)c3nn[nH]n3)c(C)cc2Cl)ccc(C(C)=O)c1[O-].[Na+].
What is the InChIKey of sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate?
The InChIKey is CVJQNXSZKDSPCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26ClN5O5.Na/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22;/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29);/q;+1/p-1.
What are the key properties of sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate?
sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate has a molecular weight of 509.93 g/mol, XLogP of 0.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-acetyl-3-[3-[2-chloro-4-methyl-5-(2H-tetrazole-5-carbonylamino)phenoxy]propoxy]-2-propylphenolate is sourced from PubChem (CID 23690849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).