(2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid

C27H21FN4O5 — CID 144638196

IUPAC(2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid
SMILESCn1nnc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC/C4=C\C(=O)O)cc2)n1
InChIInChI=1S/C27H21FN4O5/c1-32-30-27(29-31-32)15-2-4-17(5-3-15)36-22-11-9-21(28)26-20(22)8-10-23(26)37-18-6-7-19-16(12-25(33)34)14-35-24(19)13-18/h2-7,9,11-13,23H,8,10,14H2,1H3,(H,33,34)/b16-12+/t23-/m1/s1
InChIKeyUXWHRCXYMIOCNV-GTUDIADOSA-N
MW500.49 g/mol
LogP4.74
Rot. Bonds6

About (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid

(2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid (PubChem CID 144638196) has the molecular formula C27H21FN4O5 and a molecular weight of 500.49 g/mol. Its IUPAC name is (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid
PubChem CID144638196
Molecular FormulaC27H21FN4O5
Molecular Weight500.49 g/mol
Exact Mass500.15
IUPAC Name(2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid
SMILESCn1nnc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC/C4=C\C(=O)O)cc2)n1
InChIInChI=1S/C27H21FN4O5/c1-32-30-27(29-31-32)15-2-4-17(5-3-15)36-22-11-9-21(28)26-20(22)8-10-23(26)37-18-6-7-19-16(12-25(33)34)14-35-24(19)13-18/h2-7,9,11-13,23H,8,10,14H2,1H3,(H,33,34)/b16-12+/t23-/m1/s1
InChIKeyUXWHRCXYMIOCNV-GTUDIADOSA-N
XLogP4.74
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid (CID 144638196) is (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid is Cn1nnc(-c2ccc(Oc3ccc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OC/C4=C\C(=O)O)cc2)n1.
What is the InChIKey of (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid?
The InChIKey is UXWHRCXYMIOCNV-GTUDIADOSA-N. The full InChI is InChI=1S/C27H21FN4O5/c1-32-30-27(29-31-32)15-2-4-17(5-3-15)36-22-11-9-21(28)26-20(22)8-10-23(26)37-18-6-7-19-16(12-25(33)34)14-35-24(19)13-18/h2-7,9,11-13,23H,8,10,14H2,1H3,(H,33,34)/b16-12+/t23-/m1/s1.
What are the key properties of (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid?
(2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid has a molecular weight of 500.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-[[(1R)-7-fluoro-4-[4-(2-methyltetrazol-5-yl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-1-benzofuran-3-ylidene]acetic acid is sourced from PubChem (CID 144638196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).