2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one

C26H22ClNO6 — CID 131728678

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one (PubChem CID 131728678) has the molecular formula C26H22ClNO6 and a molecular weight of 479.92 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
• PubChem CID: 131728678
• Molecular Formula: C26H22ClNO6
• Molecular Weight: 479.92 g/mol
• Exact Mass: 479.11
• IUPAC Name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
• SMILES: O=c1cc(-c2ccccc2Cl)oc2c([C@@H]3CCN(c4ccc(O)cc4)[C@H]3CO)c(O)cc(O)c12
• InChI: InChI=1S/C26H22ClNO6/c27-18-4-2-1-3-16(18)23-12-22(33)25-21(32)11-20(31)24(26(25)34-23)17-9-10-28(19(17)13-29)14-5-7-15(30)8-6-14/h1-8,11-12,17,19,29-32H,9-10,13H2/t17-,19+/m1/s1
• InChIKey: ZMVJGCCGJXUQNG-MJGOQNOKSA-N
• XLogP: 4.59
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one?

The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one (CID 131728678) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one.

What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one?

The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one is O=c1cc(-c2ccccc2Cl)oc2c([C@@H]3CCN(c4ccc(O)cc4)[C@H]3CO)c(O)cc(O)c12.

What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one?

The InChIKey is ZMVJGCCGJXUQNG-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H22ClNO6/c27-18-4-2-1-3-16(18)23-12-22(33)25-21(32)11-20(31)24(26(25)34-23)17-9-10-28(19(17)13-29)14-5-7-15(30)8-6-14/h1-8,11-12,17,19,29-32H,9-10,13H2/t17-,19+/m1/s1.

What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one?

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one has a molecular weight of 479.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 131728678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).