6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one

C30H31NO4 — CID 23606560

IUPAC6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
SMILESCCOc1ccc2oc(=O)cc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C30H31NO4/c1-2-34-26-13-14-28-27(20-26)22(19-29(32)35-28)21-31-17-15-25(16-18-31)30(33,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,25,33H,2,15-18,21H2,1H3
InChIKeyBDTQMZGVPQSLCD-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.34
Rot. Bonds7

About 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one

6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one (PubChem CID 23606560) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
PubChem CID23606560
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
SMILESCCOc1ccc2oc(=O)cc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)c2c1
InChIInChI=1S/C30H31NO4/c1-2-34-26-13-14-28-27(20-26)22(19-29(32)35-28)21-31-17-15-25(16-18-31)30(33,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,25,33H,2,15-18,21H2,1H3
InChIKeyBDTQMZGVPQSLCD-UHFFFAOYSA-N
XLogP5.34
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one (CID 23606560) is 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one is CCOc1ccc2oc(=O)cc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)c2c1.
What is the InChIKey of 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is BDTQMZGVPQSLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-2-34-26-13-14-28-27(20-26)22(19-29(32)35-28)21-31-17-15-25(16-18-31)30(33,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,25,33H,2,15-18,21H2,1H3.
What are the key properties of 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one?
6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 469.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 23606560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).