3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one

C35H40N2O4 — CID 71817959

IUPAC3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
SMILESO=c1oc2cc(OCCN3CCCCC3)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1
InChIInChI=1S/C35H40N2O4/c38-35-34(27-10-4-1-5-11-27)33(28-12-14-29(15-13-28)39-24-22-36-18-6-2-7-19-36)31-17-16-30(26-32(31)41-35)40-25-23-37-20-8-3-9-21-37/h1,4-5,10-17,26H,2-3,6-9,18-25H2
InChIKeyVPPZAHIEDUQUGM-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.86
Rot. Bonds10

About 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one

3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one (PubChem CID 71817959) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
PubChem CID71817959
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC Name3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
SMILESO=c1oc2cc(OCCN3CCCCC3)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1
InChIInChI=1S/C35H40N2O4/c38-35-34(27-10-4-1-5-11-27)33(28-12-14-29(15-13-28)39-24-22-36-18-6-2-7-19-36)31-17-16-30(26-32(31)41-35)40-25-23-37-20-8-3-9-21-37/h1,4-5,10-17,26H,2-3,6-9,18-25H2
InChIKeyVPPZAHIEDUQUGM-UHFFFAOYSA-N
XLogP6.86
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
7-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179
3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
CID 10204938
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
CID 10184881
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
1-[2-[7-[2-(azetidin-1-yl)ethoxy]dibenzofuran-3-yl]oxyethyl]azetidine
CID 57439372
1-[2-[3-(6-methoxy-2-phenyl-1-benzofuran-3-yl)-4-methylphenoxy]ethyl]piperidine;hydrochloride
CID 67634824
7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721859
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
7-(2-morpholin-4-ylethoxy)-2-phenylchromen-4-one
CID 162359717
1,6-bis(2-piperidin-1-ylethoxy)xanthen-9-one
CID 54365368

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one?
The IUPAC name of 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one (CID 71817959) is 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one.
What is the SMILES notation for 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one?
The canonical SMILES for 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one is O=c1oc2cc(OCCN3CCCCC3)ccc2c(-c2ccc(OCCN3CCCCC3)cc2)c1-c1ccccc1.
What is the InChIKey of 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one?
The InChIKey is VPPZAHIEDUQUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4/c38-35-34(27-10-4-1-5-11-27)33(28-12-14-29(15-13-28)39-24-22-36-18-6-2-7-19-36)31-17-16-30(26-32(31)41-35)40-25-23-37-20-8-3-9-21-37/h1,4-5,10-17,26H,2-3,6-9,18-25H2.
What are the key properties of 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one?
3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one has a molecular weight of 552.72 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one is sourced from PubChem (CID 71817959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).