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

C23H27NO3 — CID 6008145

IUPAC2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESCCc1cc2c(oc(=O)c3ccccc32)c(CN2CCCCC2CC)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
InChIKeyRNHXDLGXQCNNDE-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.98
Rot. Bonds4

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

2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one (PubChem CID 6008145) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
PubChem CID6008145
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
SMILESCCc1cc2c(oc(=O)c3ccccc32)c(CN2CCCCC2CC)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
InChIKeyRNHXDLGXQCNNDE-UHFFFAOYSA-N
XLogP4.98
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one?
The IUPAC name of 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one (CID 6008145) is 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one.
What is the SMILES notation for 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one?
The canonical SMILES for 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one is CCc1cc2c(oc(=O)c3ccccc32)c(CN2CCCCC2CC)c1O.
What is the InChIKey of 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one?
The InChIKey is RNHXDLGXQCNNDE-UHFFFAOYSA-N. 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.
What are the key properties of 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one?
2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one has a molecular weight of 365.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one is sourced from PubChem (CID 6008145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).