2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H28N2O4 — CID 158126220

IUPAC2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCN(c1ccc(C#N)cc1)c1cccc2c1OCC2Cc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C29H28N2O4/c1-2-12-31(23-9-6-19(16-30)7-10-23)26-5-3-4-25-21(18-35-29(25)26)13-20-8-11-24-22(15-28(32)33)17-34-27(24)14-20/h3-11,14,21-22H,2,12-13,15,17-18H2,1H3,(H,32,33)/t21?,22-/m1/s1
InChIKeyFSEZRPSGMHTQNV-FOIFJWKZSA-N
MW468.55 g/mol
LogP5.78
Rot. Bonds8

About 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 158126220) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID158126220
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCN(c1ccc(C#N)cc1)c1cccc2c1OCC2Cc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C29H28N2O4/c1-2-12-31(23-9-6-19(16-30)7-10-23)26-5-3-4-25-21(18-35-29(25)26)13-20-8-11-24-22(15-28(32)33)17-34-27(24)14-20/h3-11,14,21-22H,2,12-13,15,17-18H2,1H3,(H,32,33)/t21?,22-/m1/s1
InChIKeyFSEZRPSGMHTQNV-FOIFJWKZSA-N
XLogP5.78
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 158126220) is 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCCN(c1ccc(C#N)cc1)c1cccc2c1OCC2Cc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is FSEZRPSGMHTQNV-FOIFJWKZSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-2-12-31(23-9-6-19(16-30)7-10-23)26-5-3-4-25-21(18-35-29(25)26)13-20-8-11-24-22(15-28(32)33)17-34-27(24)14-20/h3-11,14,21-22H,2,12-13,15,17-18H2,1H3,(H,32,33)/t21?,22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 468.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[7-(4-cyano-N-propylanilino)-2,3-dihydro-1-benzofuran-3-yl]methyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 158126220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).