3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid

C27H24N2O3 — CID 90133343

IUPAC3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc3nn(Cc4ccccc4)cc23)cc1
InChIInChI=1S/C27H24N2O3/c1-2-7-22(16-27(30)31)21-12-14-24(15-13-21)32-19-23-10-6-11-26-25(23)18-29(28-26)17-20-8-4-3-5-9-20/h3-6,8-15,18,22H,16-17,19H2,1H3,(H,30,31)
InChIKeyMKGQKHLNLSXJRR-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.25
Rot. Bonds8

About 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid

3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133343) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID90133343
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2cccc3nn(Cc4ccccc4)cc23)cc1
InChIInChI=1S/C27H24N2O3/c1-2-7-22(16-27(30)31)21-12-14-24(15-13-21)32-19-23-10-6-11-26-25(23)18-29(28-26)17-20-8-4-3-5-9-20/h3-6,8-15,18,22H,16-17,19H2,1H3,(H,30,31)
InChIKeyMKGQKHLNLSXJRR-UHFFFAOYSA-N
XLogP5.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133221
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062
(3S)-3-[4-[(1-propan-2-ylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132954
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid (CID 90133343) is 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2cccc3nn(Cc4ccccc4)cc23)cc1.
What is the InChIKey of 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is MKGQKHLNLSXJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-7-22(16-27(30)31)21-12-14-24(15-13-21)32-19-23-10-6-11-26-25(23)18-29(28-26)17-20-8-4-3-5-9-20/h3-6,8-15,18,22H,16-17,19H2,1H3,(H,30,31).
What are the key properties of 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid?
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).