2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one

C19H18Cl2INO3 — CID 170961087

IUPAC2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one
SMILESCOc1ccc(CN2CCOC(Cc3c(Cl)cc(Cl)cc3I)C2=O)cc1
InChIInChI=1S/C19H18Cl2INO3/c1-25-14-4-2-12(3-5-14)11-23-6-7-26-18(19(23)24)10-15-16(21)8-13(20)9-17(15)22/h2-5,8-9,18H,6-7,10-11H2,1H3
InChIKeyRPPQANJISYTYDE-UHFFFAOYSA-N
MW506.17 g/mol
LogP4.58
Rot. Bonds5

About 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one

2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one (PubChem CID 170961087) has the molecular formula C19H18Cl2INO3 and a molecular weight of 506.17 g/mol. Its IUPAC name is 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one
PubChem CID170961087
Molecular FormulaC19H18Cl2INO3
Molecular Weight506.17 g/mol
Exact Mass504.97
IUPAC Name2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one
SMILESCOc1ccc(CN2CCOC(Cc3c(Cl)cc(Cl)cc3I)C2=O)cc1
InChIInChI=1S/C19H18Cl2INO3/c1-25-14-4-2-12(3-5-14)11-23-6-7-26-18(19(23)24)10-15-16(21)8-13(20)9-17(15)22/h2-5,8-9,18H,6-7,10-11H2,1H3
InChIKeyRPPQANJISYTYDE-UHFFFAOYSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.17
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
The IUPAC name of 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one (CID 170961087) is 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one.
What is the SMILES notation for 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
The canonical SMILES for 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one is COc1ccc(CN2CCOC(Cc3c(Cl)cc(Cl)cc3I)C2=O)cc1.
What is the InChIKey of 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
The InChIKey is RPPQANJISYTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2INO3/c1-25-14-4-2-12(3-5-14)11-23-6-7-26-18(19(23)24)10-15-16(21)8-13(20)9-17(15)22/h2-5,8-9,18H,6-7,10-11H2,1H3.
What are the key properties of 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one?
2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one has a molecular weight of 506.17 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichloro-6-iodophenyl)methyl]-4-[(4-methoxyphenyl)methyl]morpholin-3-one is sourced from PubChem (CID 170961087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).