2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C33H35FN2O4 — CID 123980616

IUPAC2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILES[H]/N=C(\C)C(/C(C)=N/C)c1cc(C)c(-c2ccc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)O)c(C)c1
InChIInChI=1S/C33H35FN2O4/c1-17-12-21(32(19(3)35)20(4)36-5)13-18(2)31(17)25-8-10-27(34)33-26(25)9-11-28(33)40-23-6-7-24-22(14-30(37)38)16-39-29(24)15-23/h6-8,10,12-13,15,22,28,32,35H,9,11,14,16H2,1-5H3,(H,37,38)/b35-19+,36-20+
InChIKeySZORNTMGLBBBAI-CQFWSYKGSA-N
MW542.65 g/mol
LogP7.34
Rot. Bonds8

About 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123980616) has the molecular formula C33H35FN2O4 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123980616
Molecular FormulaC33H35FN2O4
Molecular Weight542.65 g/mol
Exact Mass542.26
IUPAC Name2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILES[H]/N=C(\C)C(/C(C)=N/C)c1cc(C)c(-c2ccc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)O)c(C)c1
InChIInChI=1S/C33H35FN2O4/c1-17-12-21(32(19(3)35)20(4)36-5)13-18(2)31(17)25-8-10-27(34)33-26(25)9-11-28(33)40-23-6-7-24-22(14-30(37)38)16-39-29(24)15-23/h6-8,10,12-13,15,22,28,32,35H,9,11,14,16H2,1-5H3,(H,37,38)/b35-19+,36-20+
InChIKeySZORNTMGLBBBAI-CQFWSYKGSA-N
XLogP7.34
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123980616) is 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is [H]/N=C(\C)C(/C(C)=N/C)c1cc(C)c(-c2ccc(F)c3c2CCC3Oc2ccc3c(c2)OCC3CC(=O)O)c(C)c1.
What is the InChIKey of 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is SZORNTMGLBBBAI-CQFWSYKGSA-N. The full InChI is InChI=1S/C33H35FN2O4/c1-17-12-21(32(19(3)35)20(4)36-5)13-18(2)31(17)25-8-10-27(34)33-26(25)9-11-28(33)40-23-6-7-24-22(14-30(37)38)16-39-29(24)15-23/h6-8,10,12-13,15,22,28,32,35H,9,11,14,16H2,1-5H3,(H,37,38)/b35-19+,36-20+.
What are the key properties of 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 542.65 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-fluoro-4-[4-(2-imino-4-methyliminopentan-3-yl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123980616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).