2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

C25H25ClO5 — CID 57404695

IUPAC2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(Cl)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C25H25ClO5/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,27-28,30H,11-12H2,1-4H3
InChIKeyBUHWIQDHAHREFM-UHFFFAOYSA-N
MW440.92 g/mol
LogP6.25
Rot. Bonds5

About 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one (PubChem CID 57404695) has the molecular formula C25H25ClO5 and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
PubChem CID57404695
Molecular FormulaC25H25ClO5
Molecular Weight440.92 g/mol
Exact Mass440.14
IUPAC Name2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(Cl)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C25H25ClO5/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,27-28,30H,11-12H2,1-4H3
InChIKeyBUHWIQDHAHREFM-UHFFFAOYSA-N
XLogP6.25
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.92
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one (CID 57404695) is 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(Cl)cc3)c(O)c(=O)c2c1O.
What is the InChIKey of 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is BUHWIQDHAHREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO5/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,27-28,30H,11-12H2,1-4H3.
What are the key properties of 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 440.92 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 57404695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).