2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

C26H26N2O4 — CID 23355416

IUPAC2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCC(=O)NC(c1ccccc1)c1cc[nH]c1
InChIInChI=1S/C26H26N2O4/c29-24(28-26(20-14-15-27-16-20)19-6-2-1-3-7-19)13-12-18-8-4-10-22-21(18)9-5-11-23(22)32-17-25(30)31/h1-3,5-9,11,14-16,26-27H,4,10,12-13,17H2,(H,28,29)(H,30,31)
InChIKeyPWPSCVCHTHPKHC-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.49
Rot. Bonds9

About 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 23355416) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
PubChem CID23355416
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC=C2CCC(=O)NC(c1ccccc1)c1cc[nH]c1
InChIInChI=1S/C26H26N2O4/c29-24(28-26(20-14-15-27-16-20)19-6-2-1-3-7-19)13-12-18-8-4-10-22-21(18)9-5-11-23(22)32-17-25(30)31/h1-3,5-9,11,14-16,26-27H,4,10,12-13,17H2,(H,28,29)(H,30,31)
InChIKeyPWPSCVCHTHPKHC-UHFFFAOYSA-N
XLogP4.49
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid (CID 23355416) is 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC=C2CCC(=O)NC(c1ccccc1)c1cc[nH]c1.
What is the InChIKey of 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is PWPSCVCHTHPKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-24(28-26(20-14-15-27-16-20)19-6-2-1-3-7-19)13-12-18-8-4-10-22-21(18)9-5-11-23(22)32-17-25(30)31/h1-3,5-9,11,14-16,26-27H,4,10,12-13,17H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 430.50 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-oxo-3-[[phenyl(1H-pyrrol-3-yl)methyl]amino]propyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 23355416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).