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

C29H28O4 — CID 73301379

IUPAC3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC2CCc3c(-c4cccc(OCC)c4)cccc32)cc1
InChIInChI=1S/C29H28O4/c1-3-7-21(19-29(30)31)20-12-14-23(15-13-20)33-28-17-16-26-25(10-6-11-27(26)28)22-8-5-9-24(18-22)32-4-2/h5-6,8-15,18,21,28H,4,16-17,19H2,1-2H3,(H,30,31)
InChIKeyZDSJSYWTYMYXNM-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.40
Rot. Bonds8

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

3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 73301379) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
PubChem CID73301379
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC2CCc3c(-c4cccc(OCC)c4)cccc32)cc1
InChIInChI=1S/C29H28O4/c1-3-7-21(19-29(30)31)20-12-14-23(15-13-20)33-28-17-16-26-25(10-6-11-27(26)28)22-8-5-9-24(18-22)32-4-2/h5-6,8-15,18,21,28H,4,16-17,19H2,1-2H3,(H,30,31)
InChIKeyZDSJSYWTYMYXNM-UHFFFAOYSA-N
XLogP6.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 73301379) is 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC2CCc3c(-c4cccc(OCC)c4)cccc32)cc1.
What is the InChIKey of 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
The InChIKey is ZDSJSYWTYMYXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-3-7-21(19-29(30)31)20-12-14-23(15-13-20)33-28-17-16-26-25(10-6-11-27(26)28)22-8-5-9-24(18-22)32-4-2/h5-6,8-15,18,21,28H,4,16-17,19H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?
3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 440.54 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-ethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 73301379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).