2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one

C24H27ClN2O5 — CID 68513989

IUPAC2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one
SMILESCC(C)Nc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4(C)O)c3o2)c(Cl)c1
InChIInChI=1S/C24H27ClN2O5/c1-12(2)26-13-5-6-14(16(25)9-13)20-11-19(30)22-18(29)10-17(28)21(23(22)32-20)15-7-8-27(4)24(15,3)31/h5-6,9-12,15,26,28-29,31H,7-8H2,1-4H3
InChIKeyMDIKISVLXPGLOW-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.47
Rot. Bonds4

About 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one

2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one (PubChem CID 68513989) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one
PubChem CID68513989
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one
SMILESCC(C)Nc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4(C)O)c3o2)c(Cl)c1
InChIInChI=1S/C24H27ClN2O5/c1-12(2)26-13-5-6-14(16(25)9-13)20-11-19(30)22-18(29)10-17(28)21(23(22)32-20)15-7-8-27(4)24(15,3)31/h5-6,9-12,15,26,28-29,31H,7-8H2,1-4H3
InChIKeyMDIKISVLXPGLOW-UHFFFAOYSA-N
XLogP4.47
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one?
The IUPAC name of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one (CID 68513989) is 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one.
What is the SMILES notation for 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one?
The canonical SMILES for 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one is CC(C)Nc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4CCN(C)C4(C)O)c3o2)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one?
The InChIKey is MDIKISVLXPGLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-12(2)26-13-5-6-14(16(25)9-13)20-11-19(30)22-18(29)10-17(28)21(23(22)32-20)15-7-8-27(4)24(15,3)31/h5-6,9-12,15,26,28-29,31H,7-8H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one?
2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one has a molecular weight of 458.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(propan-2-ylamino)phenyl]-5,7-dihydroxy-8-(2-hydroxy-1,2-dimethylpyrrolidin-3-yl)chromen-4-one is sourced from PubChem (CID 68513989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).