2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one

C23H28NO3+ — CID 6972993

IUPAC2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESCCc1cc2c(oc(=O)c3ccccc32)c(C[NH+]2CCCC[C@H]2CC)c1O
InChIInChI=1S/C23H27NO3/c1-3-15-13-19-17-10-5-6-11-18(17)23(26)27-22(19)20(21(15)25)14-24-12-8-7-9-16(24)4-2/h5-6,10-11,13,16,25H,3-4,7-9,12,14H2,1-2H3/p+1/t16-/m1/s1
InChIKeyRNHXDLGXQCNNDE-MRXNPFEDSA-O
MW366.48 g/mol
LogP3.56
Rot. Bonds4

About 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one

2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one (PubChem CID 6972993) has the molecular formula C23H28NO3+ and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
PubChem CID6972993
Molecular FormulaC23H28NO3+
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESCCc1cc2c(oc(=O)c3ccccc32)c(C[NH+]2CCCC[C@H]2CC)c1O
InChIInChI=1S/C23H27NO3/c1-3-15-13-19-17-10-5-6-11-18(17)23(26)27-22(19)20(21(15)25)14-24-12-8-7-9-16(24)4-2/h5-6,10-11,13,16,25H,3-4,7-9,12,14H2,1-2H3/p+1/t16-/m1/s1
InChIKeyRNHXDLGXQCNNDE-MRXNPFEDSA-O
XLogP3.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
The IUPAC name of 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one (CID 6972993) is 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
The canonical SMILES for 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one is CCc1cc2c(oc(=O)c3ccccc32)c(C[NH+]2CCCC[C@H]2CC)c1O.
What is the InChIKey of 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
The InChIKey is RNHXDLGXQCNNDE-MRXNPFEDSA-O. The full InChI is InChI=1S/C23H27NO3/c1-3-15-13-19-17-10-5-6-11-18(17)23(26)27-22(19)20(21(15)25)14-24-12-8-7-9-16(24)4-2/h5-6,10-11,13,16,25H,3-4,7-9,12,14H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one?
2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one has a molecular weight of 366.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-3-hydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 6972993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).