2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

C24H26ClNO5 — CID 67397765

IUPAC2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cccc(C)c3Cl)oc2c1[C@H]1CCN(C)[C@@H]1CO
InChIInChI=1S/C24H26ClNO5/c1-13-6-5-7-15(23(13)25)18-10-17(28)22-20(30-4)11-19(29-3)21(24(22)31-18)14-8-9-26(2)16(14)12-27/h5-7,10-11,14,16,27H,8-9,12H2,1-4H3/t14-,16+/m0/s1
InChIKeyYTETULIYRRAKNJ-GOEBONIOSA-N
MW443.93 g/mol
LogP4.22
Rot. Bonds5

About 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one

2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 67397765) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID67397765
Molecular FormulaC24H26ClNO5
Molecular Weight443.93 g/mol
Exact Mass443.15
IUPAC Name2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cccc(C)c3Cl)oc2c1[C@H]1CCN(C)[C@@H]1CO
InChIInChI=1S/C24H26ClNO5/c1-13-6-5-7-15(23(13)25)18-10-17(28)22-20(30-4)11-19(29-3)21(24(22)31-18)14-8-9-26(2)16(14)12-27/h5-7,10-11,14,16,27H,8-9,12H2,1-4H3/t14-,16+/m0/s1
InChIKeyYTETULIYRRAKNJ-GOEBONIOSA-N
XLogP4.22
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 67397765) is 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3cccc(C)c3Cl)oc2c1[C@H]1CCN(C)[C@@H]1CO.
What is the InChIKey of 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is YTETULIYRRAKNJ-GOEBONIOSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-13-6-5-7-15(23(13)25)18-10-17(28)22-20(30-4)11-19(29-3)21(24(22)31-18)14-8-9-26(2)16(14)12-27/h5-7,10-11,14,16,27H,8-9,12H2,1-4H3/t14-,16+/m0/s1.
What are the key properties of 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 443.93 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylphenyl)-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 67397765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).