3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one

C22H22ClNO4 — CID 177124113

IUPAC3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c2CC(c2ccccc2Cl)=CC3=O)[C@@H]1CO
InChIInChI=1S/C22H22ClNO4/c1-24-7-6-14(17(24)11-25)21-15-8-12(13-4-2-3-5-16(13)23)9-18(26)22(15)20(28)10-19(21)27/h2-5,9-10,14,17,25,27-28H,6-8,11H2,1H3/t14-,17+/m1/s1
InChIKeyYYMXWYLVBWFDAZ-PBHICJAKSA-N
MW399.87 g/mol
LogP3.35
Rot. Bonds3

About 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one

3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one (PubChem CID 177124113) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one
PubChem CID177124113
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c2CC(c2ccccc2Cl)=CC3=O)[C@@H]1CO
InChIInChI=1S/C22H22ClNO4/c1-24-7-6-14(17(24)11-25)21-15-8-12(13-4-2-3-5-16(13)23)9-18(26)22(15)20(28)10-19(21)27/h2-5,9-10,14,17,25,27-28H,6-8,11H2,1H3/t14-,17+/m1/s1
InChIKeyYYMXWYLVBWFDAZ-PBHICJAKSA-N
XLogP3.35
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one?
The IUPAC name of 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one (CID 177124113) is 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one is CN1CC[C@@H](c2c(O)cc(O)c3c2CC(c2ccccc2Cl)=CC3=O)[C@@H]1CO.
What is the InChIKey of 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one?
The InChIKey is YYMXWYLVBWFDAZ-PBHICJAKSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-24-7-6-14(17(24)11-25)21-15-8-12(13-4-2-3-5-16(13)23)9-18(26)22(15)20(28)10-19(21)27/h2-5,9-10,14,17,25,27-28H,6-8,11H2,1H3/t14-,17+/m1/s1.
What are the key properties of 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one?
3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one has a molecular weight of 399.87 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6,8-dihydroxy-5-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-naphthalen-1-one is sourced from PubChem (CID 177124113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).