3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one

C29H27ClINO4 — CID 87705646

IUPAC3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one
SMILESCC(Oc1ccc(Cc2c(-c3ccc(Cl)cc3)c(=O)oc3c(I)c(O)ccc23)cc1)C1CCCCN1
InChIInChI=1S/C29H27ClINO4/c1-17(24-4-2-3-15-32-24)35-21-11-5-18(6-12-21)16-23-22-13-14-25(33)27(31)28(22)36-29(34)26(23)19-7-9-20(30)10-8-19/h5-14,17,24,32-33H,2-4,15-16H2,1H3
InChIKeyKAQLYABDOJEANT-UHFFFAOYSA-N
MW615.90 g/mol
LogP6.92
Rot. Bonds6

About 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one

3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one (PubChem CID 87705646) has the molecular formula C29H27ClINO4 and a molecular weight of 615.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one
PubChem CID87705646
Molecular FormulaC29H27ClINO4
Molecular Weight615.90 g/mol
Exact Mass615.07
IUPAC Name3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one
SMILESCC(Oc1ccc(Cc2c(-c3ccc(Cl)cc3)c(=O)oc3c(I)c(O)ccc23)cc1)C1CCCCN1
InChIInChI=1S/C29H27ClINO4/c1-17(24-4-2-3-15-32-24)35-21-11-5-18(6-12-21)16-23-22-13-14-25(33)27(31)28(22)36-29(34)26(23)19-7-9-20(30)10-8-19/h5-14,17,24,32-33H,2-4,15-16H2,1H3
InChIKeyKAQLYABDOJEANT-UHFFFAOYSA-N
XLogP6.92
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.90
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one (CID 87705646) is 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one is CC(Oc1ccc(Cc2c(-c3ccc(Cl)cc3)c(=O)oc3c(I)c(O)ccc23)cc1)C1CCCCN1.
What is the InChIKey of 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one?
The InChIKey is KAQLYABDOJEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClINO4/c1-17(24-4-2-3-15-32-24)35-21-11-5-18(6-12-21)16-23-22-13-14-25(33)27(31)28(22)36-29(34)26(23)19-7-9-20(30)10-8-19/h5-14,17,24,32-33H,2-4,15-16H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one?
3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one has a molecular weight of 615.90 g/mol, XLogP of 6.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-hydroxy-8-iodo-4-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 87705646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).