benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine

C23H20FNO5 — CID 174553880

IUPACbenzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine
SMILESCNC1Cc2cccc(-c3ccc(F)cc3)c2O1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14FNO.C8H6O4/c1-17-14-9-11-3-2-4-13(15(11)18-14)10-5-7-12(16)8-6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,14,17H,9H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeySVFDFXMBCSPWCT-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.06
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine

benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine (PubChem CID 174553880) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine
PubChem CID174553880
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Namebenzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine
SMILESCNC1Cc2cccc(-c3ccc(F)cc3)c2O1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H14FNO.C8H6O4/c1-17-14-9-11-3-2-4-13(15(11)18-14)10-5-7-12(16)8-6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,14,17H,9H2,1H3;1-4H,(H,9,10)(H,11,12)
InChIKeySVFDFXMBCSPWCT-UHFFFAOYSA-N
XLogP4.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine?
The IUPAC name of benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine (CID 174553880) is benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine is CNC1Cc2cccc(-c3ccc(F)cc3)c2O1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine?
The InChIKey is SVFDFXMBCSPWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO.C8H6O4/c1-17-14-9-11-3-2-4-13(15(11)18-14)10-5-7-12(16)8-6-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-8,14,17H,9H2,1H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine?
benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine has a molecular weight of 409.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;7-(4-fluorophenyl)-N-methyl-2,3-dihydro-1-benzofuran-2-amine is sourced from PubChem (CID 174553880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).