[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate

C26H31NO5 — CID 157305579

IUPAC[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate
SMILESCCCCCCCC(=O)OC1c2ccccc2CC1CC(=O)c1cccc(NC=O)c1O
InChIInChI=1S/C26H31NO5/c1-2-3-4-5-6-14-24(30)32-26-19(15-18-10-7-8-11-20(18)26)16-23(29)21-12-9-13-22(25(21)31)27-17-28/h7-13,17,19,26,31H,2-6,14-16H2,1H3,(H,27,28)
InChIKeyBCKRLOUFQIZAHD-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.35
Rot. Bonds12

About [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate

[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate (PubChem CID 157305579) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate.

Molecular Properties

Compound Name[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate
PubChem CID157305579
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate
SMILESCCCCCCCC(=O)OC1c2ccccc2CC1CC(=O)c1cccc(NC=O)c1O
InChIInChI=1S/C26H31NO5/c1-2-3-4-5-6-14-24(30)32-26-19(15-18-10-7-8-11-20(18)26)16-23(29)21-12-9-13-22(25(21)31)27-17-28/h7-13,17,19,26,31H,2-6,14-16H2,1H3,(H,27,28)
InChIKeyBCKRLOUFQIZAHD-UHFFFAOYSA-N
XLogP5.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate?
The IUPAC name of [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate (CID 157305579) is [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate.
What is the SMILES notation for [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate?
The canonical SMILES for [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate is CCCCCCCC(=O)OC1c2ccccc2CC1CC(=O)c1cccc(NC=O)c1O.
What is the InChIKey of [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate?
The InChIKey is BCKRLOUFQIZAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-2-3-4-5-6-14-24(30)32-26-19(15-18-10-7-8-11-20(18)26)16-23(29)21-12-9-13-22(25(21)31)27-17-28/h7-13,17,19,26,31H,2-6,14-16H2,1H3,(H,27,28).
What are the key properties of [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate?
[2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate has a molecular weight of 437.54 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-formamido-2-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1H-inden-1-yl] octanoate is sourced from PubChem (CID 157305579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).