2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid

C23H26N2O5 — CID 90133539

IUPAC2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCCOCCn1ncc2cc(COc3ccc4c(c3)OCCC4CC(=O)O)ccc21
InChIInChI=1S/C23H26N2O5/c1-2-28-10-8-25-21-6-3-16(11-18(21)14-24-25)15-30-19-4-5-20-17(12-23(26)27)7-9-29-22(20)13-19/h3-6,11,13-14,17H,2,7-10,12,15H2,1H3,(H,26,27)
InChIKeyTXUCGALFGALIHW-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.99
Rot. Bonds9

About 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid

2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid (PubChem CID 90133539) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid
PubChem CID90133539
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid
SMILESCCOCCn1ncc2cc(COc3ccc4c(c3)OCCC4CC(=O)O)ccc21
InChIInChI=1S/C23H26N2O5/c1-2-28-10-8-25-21-6-3-16(11-18(21)14-24-25)15-30-19-4-5-20-17(12-23(26)27)7-9-29-22(20)13-19/h3-6,11,13-14,17H,2,7-10,12,15H2,1H3,(H,26,27)
InChIKeyTXUCGALFGALIHW-UHFFFAOYSA-N
XLogP3.99
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The IUPAC name of 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid (CID 90133539) is 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The canonical SMILES for 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid is CCOCCn1ncc2cc(COc3ccc4c(c3)OCCC4CC(=O)O)ccc21.
What is the InChIKey of 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid?
The InChIKey is TXUCGALFGALIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-2-28-10-8-25-21-6-3-16(11-18(21)14-24-25)15-30-19-4-5-20-17(12-23(26)27)7-9-29-22(20)13-19/h3-6,11,13-14,17H,2,7-10,12,15H2,1H3,(H,26,27).
What are the key properties of 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid?
2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[1-(2-ethoxyethyl)indazol-5-yl]methoxy]-3,4-dihydro-2H-chromen-4-yl]acetic acid is sourced from PubChem (CID 90133539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).