acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid

C24H27NO6 — CID 172689792

IUPACacetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
SMILESCC(=O)O.CCCCC(=O)N(CC#Cc1ccc(OCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H23NO4.C2H4O2/c1-2-3-11-21(24)23(19-9-5-4-6-10-19)16-7-8-18-12-14-20(15-13-18)27-17-22(25)26;1-2(3)4/h4-6,9-10,12-15H,2-3,11,16-17H2,1H3,(H,25,26);1H3,(H,3,4)
InChIKeyBNGYGOLBOYJTDE-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.82
Rot. Bonds8

About acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid

acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid (PubChem CID 172689792) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid.

Molecular Properties

Compound Nameacetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
PubChem CID172689792
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameacetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid
SMILESCC(=O)O.CCCCC(=O)N(CC#Cc1ccc(OCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H23NO4.C2H4O2/c1-2-3-11-21(24)23(19-9-5-4-6-10-19)16-7-8-18-12-14-20(15-13-18)27-17-22(25)26;1-2(3)4/h4-6,9-10,12-15H,2-3,11,16-17H2,1H3,(H,25,26);1H3,(H,3,4)
InChIKeyBNGYGOLBOYJTDE-UHFFFAOYSA-N
XLogP3.82
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
The IUPAC name of acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid (CID 172689792) is acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid.
What is the SMILES notation for acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
The canonical SMILES for acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid is CC(=O)O.CCCCC(=O)N(CC#Cc1ccc(OCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
The InChIKey is BNGYGOLBOYJTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4.C2H4O2/c1-2-3-11-21(24)23(19-9-5-4-6-10-19)16-7-8-18-12-14-20(15-13-18)27-17-22(25)26;1-2(3)4/h4-6,9-10,12-15H,2-3,11,16-17H2,1H3,(H,25,26);1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid?
acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid has a molecular weight of 425.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-[3-(N-pentanoylanilino)prop-1-ynyl]phenoxy]acetic acid is sourced from PubChem (CID 172689792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).