3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one

C29H28ClNO4 — CID 10184881

IUPAC3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(-c2ccc(OCCCN3CCCCC3)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClNO4/c30-22-9-5-21(6-10-22)28-27(25-14-11-23(32)19-26(25)35-29(28)33)20-7-12-24(13-8-20)34-18-4-17-31-15-2-1-3-16-31/h5-14,19,32H,1-4,15-18H2
InChIKeyCKKDTAQJZJGRBM-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.74
Rot. Bonds7

About 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one

3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one (PubChem CID 10184881) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
PubChem CID10184881
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one
SMILESO=c1oc2cc(O)ccc2c(-c2ccc(OCCCN3CCCCC3)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClNO4/c30-22-9-5-21(6-10-22)28-27(25-14-11-23(32)19-26(25)35-29(28)33)20-7-12-24(13-8-20)34-18-4-17-31-15-2-1-3-16-31/h5-14,19,32H,1-4,15-18H2
InChIKeyCKKDTAQJZJGRBM-UHFFFAOYSA-N
XLogP6.74
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-7-hydroxy-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one
CID 10204938
3-(4-chlorophenyl)-7-hydroxy-4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]chromen-2-one;hydrochloride
CID 22994356
3-(4-chlorophenyl)-7-hydroxy-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]chromen-2-one
CID 10140398
4-(4-hydroxyphenyl)-3-phenyl-7-(2-piperidin-1-ylethoxy)chromen-2-one
CID 71818110
3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
CID 71817959
3-(3-chloro-4-methylphenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 18721837
3-(2-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;3-(3-chlorophenyl)-7-hydroxy-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one;7-hydroxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 91504785
4-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one;7-methylperoxysulfanyloxy-3-(4-methylphenyl)-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 90981102
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-4-hydroxychromen-2-one
CID 54710800
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one (CID 10184881) is 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one is O=c1oc2cc(O)ccc2c(-c2ccc(OCCCN3CCCCC3)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one?
The InChIKey is CKKDTAQJZJGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO4/c30-22-9-5-21(6-10-22)28-27(25-14-11-23(32)19-26(25)35-29(28)33)20-7-12-24(13-8-20)34-18-4-17-31-15-2-1-3-16-31/h5-14,19,32H,1-4,15-18H2.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one?
3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one has a molecular weight of 490.00 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-4-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-2-one is sourced from PubChem (CID 10184881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).