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

C24H26ClNO6 — CID 10027262

IUPAC2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3o2)c(Cl)c1
InChIInChI=1S/C24H26ClNO6/c1-26-8-7-15(17(26)12-27)22-20(30-3)11-21(31-4)23-18(28)10-19(32-24(22)23)14-6-5-13(29-2)9-16(14)25/h5-6,9-11,15,17,27H,7-8,12H2,1-4H3
InChIKeyYJXGUNSTEVJZOF-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.92
Rot. Bonds6

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

2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (PubChem CID 10027262) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
PubChem CID10027262
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Name2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3o2)c(Cl)c1
InChIInChI=1S/C24H26ClNO6/c1-26-8-7-15(17(26)12-27)22-20(30-3)11-21(31-4)23-18(28)10-19(32-24(22)23)14-6-5-13(29-2)9-16(14)25/h5-6,9-11,15,17,27H,7-8,12H2,1-4H3
InChIKeyYJXGUNSTEVJZOF-UHFFFAOYSA-N
XLogP3.92
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one (CID 10027262) is 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(C4CCN(C)C4CO)c3o2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
The InChIKey is YJXGUNSTEVJZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-26-8-7-15(17(26)12-27)22-20(30-3)11-21(31-4)23-18(28)10-19(32-24(22)23)14-6-5-13(29-2)9-16(14)25/h5-6,9-11,15,17,27H,7-8,12H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one?
2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one has a molecular weight of 459.93 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenyl)-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 10027262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).