3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid

C31H35FN4O6 — CID 10793318

IUPAC3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OCCCCc2nn[nH]n2)c1CCC(=O)O
InChIInChI=1S/C31H35FN4O6/c1-2-21-19-25(22-10-12-23(32)13-11-22)26(37)20-29(21)42-18-6-17-41-28-8-5-7-27(24(28)14-15-31(38)39)40-16-4-3-9-30-33-35-36-34-30/h5,7-8,10-13,19-20,37H,2-4,6,9,14-18H2,1H3,(H,38,39)(H,33,34,35,36)
InChIKeyGMMBJEJGNKUFKK-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.54
Rot. Bonds17

About 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid

3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid (PubChem CID 10793318) has the molecular formula C31H35FN4O6 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
PubChem CID10793318
Molecular FormulaC31H35FN4O6
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OCCCCc2nn[nH]n2)c1CCC(=O)O
InChIInChI=1S/C31H35FN4O6/c1-2-21-19-25(22-10-12-23(32)13-11-22)26(37)20-29(21)42-18-6-17-41-28-8-5-7-27(24(28)14-15-31(38)39)40-16-4-3-9-30-33-35-36-34-30/h5,7-8,10-13,19-20,37H,2-4,6,9,14-18H2,1H3,(H,38,39)(H,33,34,35,36)
InChIKeyGMMBJEJGNKUFKK-UHFFFAOYSA-N
XLogP5.54
TPSA139.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid (CID 10793318) is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1cccc(OCCCCc2nn[nH]n2)c1CCC(=O)O.
What is the InChIKey of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid?
The InChIKey is GMMBJEJGNKUFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O6/c1-2-21-19-25(22-10-12-23(32)13-11-22)26(37)20-29(21)42-18-6-17-41-28-8-5-7-27(24(28)14-15-31(38)39)40-16-4-3-9-30-33-35-36-34-30/h5,7-8,10-13,19-20,37H,2-4,6,9,14-18H2,1H3,(H,38,39)(H,33,34,35,36).
What are the key properties of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid?
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid has a molecular weight of 578.64 g/mol, XLogP of 5.54, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 10793318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).