2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one

C22H21ClO5 — CID 123219911

IUPAC2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
SMILESO=c1cc(-c2ccccc2Cl)oc2c(C3CCCCCC3O)c(O)cc(O)c12
InChIInChI=1S/C22H21ClO5/c23-14-8-5-4-6-12(14)19-11-18(27)21-17(26)10-16(25)20(22(21)28-19)13-7-2-1-3-9-15(13)24/h4-6,8,10-11,13,15,24-26H,1-3,7,9H2
InChIKeyQQXJUMVHDJQSSP-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.93
Rot. Bonds2

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one

2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one (PubChem CID 123219911) has the molecular formula C22H21ClO5 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
PubChem CID123219911
Molecular FormulaC22H21ClO5
Molecular Weight400.86 g/mol
Exact Mass400.11
IUPAC Name2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
SMILESO=c1cc(-c2ccccc2Cl)oc2c(C3CCCCCC3O)c(O)cc(O)c12
InChIInChI=1S/C22H21ClO5/c23-14-8-5-4-6-12(14)19-11-18(27)21-17(26)10-16(25)20(22(21)28-19)13-7-2-1-3-9-15(13)24/h4-6,8,10-11,13,15,24-26H,1-3,7,9H2
InChIKeyQQXJUMVHDJQSSP-UHFFFAOYSA-N
XLogP4.93
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one (CID 123219911) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one is O=c1cc(-c2ccccc2Cl)oc2c(C3CCCCCC3O)c(O)cc(O)c12.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one?
The InChIKey is QQXJUMVHDJQSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO5/c23-14-8-5-4-6-12(14)19-11-18(27)21-17(26)10-16(25)20(22(21)28-19)13-7-2-1-3-9-15(13)24/h4-6,8,10-11,13,15,24-26H,1-3,7,9H2.
What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one?
2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one has a molecular weight of 400.86 g/mol, XLogP of 4.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one is sourced from PubChem (CID 123219911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).