5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde

C23H20NO3- — CID 163538471

IUPAC5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC(ON([O-])C1=CC(C=O)=CCC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H20NO3/c1-16(27-24(26)20-10-6-7-17(13-20)15-25)23-21-11-4-2-8-18(21)14-19-9-3-5-12-22(19)23/h2-5,7-9,11-16H,6,10H2,1H3/q-1
InChIKeyKVAXAQGEZCPXIO-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.59
Rot. Bonds5

About 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde

5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 163538471) has the molecular formula C23H20NO3- and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID163538471
Molecular FormulaC23H20NO3-
Molecular Weight358.42 g/mol
Exact Mass358.14
IUPAC Name5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC(ON([O-])C1=CC(C=O)=CCC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H20NO3/c1-16(27-24(26)20-10-6-7-17(13-20)15-25)23-21-11-4-2-8-18(21)14-19-9-3-5-12-22(19)23/h2-5,7-9,11-16H,6,10H2,1H3/q-1
InChIKeyKVAXAQGEZCPXIO-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-anthracen-9-ylethoxy)-3-formylcyclohexa-1,3-dien-1-amine oxide
CID 163538470
6-Methyl-1-(naphthalen-2-ylmethoxy)pyridin-2-one
CID 10355494
1-(Anthracen-9-ylmethoxy)-6-methylpyridin-2-one
CID 11056156

Frequently Asked Questions

What is the IUPAC name of 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde (CID 163538471) is 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde is CC(ON([O-])C1=CC(C=O)=CCC1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is KVAXAQGEZCPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20NO3/c1-16(27-24(26)20-10-6-7-17(13-20)15-25)23-21-11-4-2-8-18(21)14-19-9-3-5-12-22(19)23/h2-5,7-9,11-16H,6,10H2,1H3/q-1.
What are the key properties of 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde?
5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 358.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-anthracen-9-ylethoxy(oxido)amino]cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 163538471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).