2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid

C23H24FN3O4 — CID 11711565

IUPAC2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(F)cc2-n2nc3c(n2)CCCC3)cc1
InChIInChI=1S/C23H24FN3O4/c24-17-8-11-22(21(15-17)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-18-9-6-16(7-10-18)14-23(28)29/h6-11,15H,1-5,12-14H2,(H,28,29)
InChIKeySRPJPABMPGIREG-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.76
Rot. Bonds9

About 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid

2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid (PubChem CID 11711565) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid
PubChem CID11711565
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(F)cc2-n2nc3c(n2)CCCC3)cc1
InChIInChI=1S/C23H24FN3O4/c24-17-8-11-22(21(15-17)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-18-9-6-16(7-10-18)14-23(28)29/h6-11,15H,1-5,12-14H2,(H,28,29)
InChIKeySRPJPABMPGIREG-UHFFFAOYSA-N
XLogP3.76
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]acetic Acid
CID 11668273
2-[4-[[5-Methyl-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3-propylphenyl]acetic acid
CID 59645301
2-[4-[3-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]propoxy]phenyl]acetic acid
CID 11517395
2-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid
CID 23540598
2-[2-(Benzotriazol-2-yl)-4-methylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540609
2-[2-(Benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540612
2-[2-(Benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540616
2-[2-(Benzotriazol-2-yl)-4-tert-butylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540622
2-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540624
2-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540627
2-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
CID 23540629
Ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 23540837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid (CID 11711565) is 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCCOc2ccc(F)cc2-n2nc3c(n2)CCCC3)cc1.
What is the InChIKey of 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid?
The InChIKey is SRPJPABMPGIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4/c24-17-8-11-22(21(15-17)27-25-19-4-1-2-5-20(19)26-27)31-13-3-12-30-18-9-6-16(7-10-18)14-23(28)29/h6-11,15H,1-5,12-14H2,(H,28,29).
What are the key properties of 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid?
2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid has a molecular weight of 425.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid is sourced from PubChem (CID 11711565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).