2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C22H22ClNO5 — CID 67407420

IUPAC2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCc1cccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4CO)c3o2)c1Cl
InChIInChI=1S/C22H22ClNO5/c1-11-4-3-5-13(21(11)23)18-9-17(28)20-16(27)8-15(26)19(22(20)29-18)12-6-7-24(2)14(12)10-25/h3-5,8-9,12,14,25-27H,6-7,10H2,1-2H3
InChIKeyGPJCKJWESVOTQY-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.61
Rot. Bonds3

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

2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 67407420) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID67407420
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCc1cccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4CO)c3o2)c1Cl
InChIInChI=1S/C22H22ClNO5/c1-11-4-3-5-13(21(11)23)18-9-17(28)20-16(27)8-15(26)19(22(20)29-18)12-6-7-24(2)14(12)10-25/h3-5,8-9,12,14,25-27H,6-7,10H2,1-2H3
InChIKeyGPJCKJWESVOTQY-UHFFFAOYSA-N
XLogP3.61
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 67407420) is 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is Cc1cccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4CO)c3o2)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is GPJCKJWESVOTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-11-4-3-5-13(21(11)23)18-9-17(28)20-16(27)8-15(26)19(22(20)29-18)12-6-7-24(2)14(12)10-25/h3-5,8-9,12,14,25-27H,6-7,10H2,1-2H3.
What are the key properties of 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 415.87 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 67407420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).