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

C52H58N10O11 — CID 88636626

IUPACN-[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
SMILESCCCc1c(OCCCOc2cccc(NC(=O)c3nn[nH]n3)c2)ccc(C(C)=O)c1O.CCCc1c(OCCCOc2cccc(NC(=O)c3nnnn3Cc3ccc(OC)cc3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C30H33N5O6.C22H25N5O5/c1-4-7-26-27(15-14-25(20(2)36)28(26)37)41-17-6-16-40-24-9-5-8-22(18-24)31-30(38)29-32-33-34-35(29)19-21-10-12-23(39-3)13-11-21;1-3-6-18-19(10-9-17(14(2)28)20(18)29)32-12-5-11-31-16-8-4-7-15(13-16)23-22(30)21-24-26-27-25-21/h5,8-15,18,37H,4,6-7,16-17,19H2,1-3H3,(H,31,38);4,7-10,13,29H,3,5-6,11-12H2,1-2H3,(H,23,30)(H,24,25,26,27)
InChIKeyPRBHJQHVAMSOFS-UHFFFAOYSA-N
MW999.09 g/mol
LogP7.85
Rot. Bonds25

About 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

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 (PubChem CID 88636626) has the molecular formula C52H58N10O11 and a molecular weight of 999.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID88636626
Molecular FormulaC52H58N10O11
Molecular Weight999.09 g/mol
Exact Mass998.43
IUPAC NameN-[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
SMILESCCCc1c(OCCCOc2cccc(NC(=O)c3nn[nH]n3)c2)ccc(C(C)=O)c1O.CCCc1c(OCCCOc2cccc(NC(=O)c3nnnn3Cc3ccc(OC)cc3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C30H33N5O6.C22H25N5O5/c1-4-7-26-27(15-14-25(20(2)36)28(26)37)41-17-6-16-40-24-9-5-8-22(18-24)31-30(38)29-32-33-34-35(29)19-21-10-12-23(39-3)13-11-21;1-3-6-18-19(10-9-17(14(2)28)20(18)29)32-12-5-11-31-16-8-4-7-15(13-16)23-22(30)21-24-26-27-25-21/h5,8-15,18,37H,4,6-7,16-17,19H2,1-3H3,(H,31,38);4,7-10,13,29H,3,5-6,11-12H2,1-2H3,(H,23,30)(H,24,25,26,27)
InChIKeyPRBHJQHVAMSOFS-UHFFFAOYSA-N
XLogP7.85
TPSA277.01 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.09
LogP ≤ 57.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 13019363
N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-iodo-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19851951
1-[2-hydroxy-3-propyl-4-[6-[1-[4-(2H-tetrazol-5-yl)butyl]tetrazol-5-yl]hexoxy]phenyl]ethanone
CID 15614924
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
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
2-[3-[5-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]pentoxy]anilino]-2-oxoacetic acid
CID 19818577
N-(3-butoxyphenyl)-2-methyltetrazole-5-carboxamide
CID 154844026
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(OCCCOc2cccc(NC(=O)c3nn[nH]n3)c2)ccc(C(C)=O)c1O.CCCc1c(OCCCOc2cccc(NC(=O)c3nnnn3Cc3ccc(OC)cc3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 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?
The InChIKey is PRBHJQHVAMSOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6.C22H25N5O5/c1-4-7-26-27(15-14-25(20(2)36)28(26)37)41-17-6-16-40-24-9-5-8-22(18-24)31-30(38)29-32-33-34-35(29)19-21-10-12-23(39-3)13-11-21;1-3-6-18-19(10-9-17(14(2)28)20(18)29)32-12-5-11-31-16-8-4-7-15(13-16)23-22(30)21-24-26-27-25-21/h5,8-15,18,37H,4,6-7,16-17,19H2,1-3H3,(H,31,38);4,7-10,13,29H,3,5-6,11-12H2,1-2H3,(H,23,30)(H,24,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 999.09 g/mol, XLogP of 7.85, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88636626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).