8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate

C22H31NO5 — CID 166173485

IUPAC8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCCCCCCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C22H31NO5/c1-22(2,3)23-21(25)27-15-9-7-5-4-6-8-14-26-18-12-10-17-11-13-20(24)28-19(17)16-18/h10-13,16H,4-9,14-15H2,1-3H3,(H,23,25)
InChIKeyJWANMALFWLQSEH-UHFFFAOYSA-N
MW389.49 g/mol
LogP5.04
Rot. Bonds10

About 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate

8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate (PubChem CID 166173485) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate.

Molecular Properties

Compound Name8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate
PubChem CID166173485
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCCCCCCCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C22H31NO5/c1-22(2,3)23-21(25)27-15-9-7-5-4-6-8-14-26-18-12-10-17-11-13-20(24)28-19(17)16-18/h10-13,16H,4-9,14-15H2,1-3H3,(H,23,25)
InChIKeyJWANMALFWLQSEH-UHFFFAOYSA-N
XLogP5.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
4-Methylumbelliferyl acetate
CID 366
7-Ethoxycoumarin
CID 35703
7-Methoxy-4-methylcoumarin
CID 390807
Umbelliprenin
CID 1781413
7-Ethoxy-4-methylcoumarin
CID 66595
5-Geranyloxy-7-methoxycoumarin
CID 6441377
5,7-Dimethoxy-4-methylcoumarin
CID 390799
7-Prenyloxycoumarin
CID 320362
7-Acetoxycoumarin
CID 928228

Frequently Asked Questions

What is the IUPAC name of 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate?
The IUPAC name of 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate (CID 166173485) is 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate.
What is the SMILES notation for 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate?
The canonical SMILES for 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCCCCCCCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate?
The InChIKey is JWANMALFWLQSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-22(2,3)23-21(25)27-15-9-7-5-4-6-8-14-26-18-12-10-17-11-13-20(24)28-19(17)16-18/h10-13,16H,4-9,14-15H2,1-3H3,(H,23,25).
What are the key properties of 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate?
8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate has a molecular weight of 389.49 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-oxochromen-7-yl)oxyoctyl N-tert-butylcarbamate is sourced from PubChem (CID 166173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).