3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one

C26H31NO8 — CID 102583180

IUPAC3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one
SMILESO=C(c1cc2ccc3ccccc3c2oc1=O)N1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C26H31NO8/c28-25(23-19-21-6-5-20-3-1-2-4-22(20)24(21)35-26(23)29)27-7-9-30-11-13-32-15-17-34-18-16-33-14-12-31-10-8-27/h1-6,19H,7-18H2
InChIKeyJBAIHHZFJHOENM-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.48
Rot. Bonds1

About 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one

3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one (PubChem CID 102583180) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one.

Molecular Properties

Compound Name3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one
PubChem CID102583180
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one
SMILESO=C(c1cc2ccc3ccccc3c2oc1=O)N1CCOCCOCCOCCOCCOCC1
InChIInChI=1S/C26H31NO8/c28-25(23-19-21-6-5-20-3-1-2-4-22(20)24(21)35-26(23)29)27-7-9-30-11-13-32-15-17-34-18-16-33-14-12-31-10-8-27/h1-6,19H,7-18H2
InChIKeyJBAIHHZFJHOENM-UHFFFAOYSA-N
XLogP2.48
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one with MolForge

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Related Compounds

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morpholin-4-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one?
The IUPAC name of 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one (CID 102583180) is 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one.
What is the SMILES notation for 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one?
The canonical SMILES for 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one is O=C(c1cc2ccc3ccccc3c2oc1=O)N1CCOCCOCCOCCOCCOCC1.
What is the InChIKey of 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one?
The InChIKey is JBAIHHZFJHOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO8/c28-25(23-19-21-6-5-20-3-1-2-4-22(20)24(21)35-26(23)29)27-7-9-30-11-13-32-15-17-34-18-16-33-14-12-31-10-8-27/h1-6,19H,7-18H2.
What are the key properties of 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one?
3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one has a molecular weight of 485.53 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)benzo[h]chromen-2-one is sourced from PubChem (CID 102583180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).