ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate

C30H31NO4 — CID 166163595

IUPACethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2c3ccccc3cc3ccccc23)C(=O)O/C1=N\C1CCC(C)CC1
InChIInChI=1S/C30H31NO4/c1-3-34-28(32)18-26-27(30(33)35-29(26)31-22-14-12-19(2)13-15-22)17-25-23-10-6-4-8-20(23)16-21-9-5-7-11-24(21)25/h4-11,16,19,22H,3,12-15,17-18H2,1-2H3/b31-29-
InChIKeyWSDWUXUMBJDQMP-YCNYHXFESA-N
MW469.58 g/mol
LogP6.32
Rot. Bonds6

About ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate

ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate (PubChem CID 166163595) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
PubChem CID166163595
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nameethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2c3ccccc3cc3ccccc23)C(=O)O/C1=N\C1CCC(C)CC1
InChIInChI=1S/C30H31NO4/c1-3-34-28(32)18-26-27(30(33)35-29(26)31-22-14-12-19(2)13-15-22)17-25-23-10-6-4-8-20(23)16-21-9-5-7-11-24(21)25/h4-11,16,19,22H,3,12-15,17-18H2,1-2H3/b31-29-
InChIKeyWSDWUXUMBJDQMP-YCNYHXFESA-N
XLogP6.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate (CID 166163595) is ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate is CCOC(=O)CC1=C(Cc2c3ccccc3cc3ccccc23)C(=O)O/C1=N\C1CCC(C)CC1.
What is the InChIKey of ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
The InChIKey is WSDWUXUMBJDQMP-YCNYHXFESA-N. The full InChI is InChI=1S/C30H31NO4/c1-3-34-28(32)18-26-27(30(33)35-29(26)31-22-14-12-19(2)13-15-22)17-25-23-10-6-4-8-20(23)16-21-9-5-7-11-24(21)25/h4-11,16,19,22H,3,12-15,17-18H2,1-2H3/b31-29-.
What are the key properties of ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate has a molecular weight of 469.58 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate is sourced from PubChem (CID 166163595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).