7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid

C19H27NO3 — CID 14234819

IUPAC7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC1CCc2cc3c(cc2C1)OCC3
InChIInChI=1S/C19H27NO3/c21-19(22)5-3-1-2-4-9-20-17-7-6-14-11-15-8-10-23-18(15)13-16(14)12-17/h11,13,17,20H,1-10,12H2,(H,21,22)
InChIKeyQVVFMWLSOBPQAI-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.10
Rot. Bonds8

About 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid

7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid (PubChem CID 14234819) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid.

Molecular Properties

Compound Name7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid
PubChem CID14234819
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC1CCc2cc3c(cc2C1)OCC3
InChIInChI=1S/C19H27NO3/c21-19(22)5-3-1-2-4-9-20-17-7-6-14-11-15-8-10-23-18(15)13-16(14)12-17/h11,13,17,20H,1-10,12H2,(H,21,22)
InChIKeyQVVFMWLSOBPQAI-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid?
The IUPAC name of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid (CID 14234819) is 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid.
What is the SMILES notation for 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid?
The canonical SMILES for 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid is O=C(O)CCCCCCNC1CCc2cc3c(cc2C1)OCC3.
What is the InChIKey of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid?
The InChIKey is QVVFMWLSOBPQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c21-19(22)5-3-1-2-4-9-20-17-7-6-14-11-15-8-10-23-18(15)13-16(14)12-17/h11,13,17,20H,1-10,12H2,(H,21,22).
What are the key properties of 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid?
7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid has a molecular weight of 317.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran-7-ylamino)heptanoic acid is sourced from PubChem (CID 14234819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).