3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C32H34O4 — CID 71206586

IUPAC3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC2CCc3cc(-c4cc(C)ccc4OCCCC)ccc32)cc1
InChIInChI=1S/C32H34O4/c1-4-6-18-35-30-16-8-22(3)19-29(30)26-11-15-28-25(20-26)12-17-31(28)36-27-13-9-23(10-14-27)24(7-5-2)21-32(33)34/h8-11,13-16,19-20,24,31H,4,6,12,17-18,21H2,1-3H3,(H,33,34)
InChIKeyZJGJRZOPIPVVNP-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.49
Rot. Bonds10

About 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 71206586) has the molecular formula C32H34O4 and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
PubChem CID71206586
Molecular FormulaC32H34O4
Molecular Weight482.62 g/mol
Exact Mass482.25
IUPAC Name3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC2CCc3cc(-c4cc(C)ccc4OCCCC)ccc32)cc1
InChIInChI=1S/C32H34O4/c1-4-6-18-35-30-16-8-22(3)19-29(30)26-11-15-28-25(20-26)12-17-31(28)36-27-13-9-23(10-14-27)24(7-5-2)21-32(33)34/h8-11,13-16,19-20,24,31H,4,6,12,17-18,21H2,1-3H3,(H,33,34)
InChIKeyZJGJRZOPIPVVNP-UHFFFAOYSA-N
XLogP7.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 71206586) is 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC2CCc3cc(-c4cc(C)ccc4OCCCC)ccc32)cc1.
What is the InChIKey of 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The InChIKey is ZJGJRZOPIPVVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4/c1-4-6-18-35-30-16-8-22(3)19-29(30)26-11-15-28-25(20-26)12-17-31(28)36-27-13-9-23(10-14-27)24(7-5-2)21-32(33)34/h8-11,13-16,19-20,24,31H,4,6,12,17-18,21H2,1-3H3,(H,33,34).
What are the key properties of 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 482.62 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2-butoxy-5-methylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 71206586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).