2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one

C20H17ClO4 — CID 175154216

IUPAC2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
SMILESC=C(C)CCOc1ccc2c(=O)c(O)c(-c3cccc(Cl)c3)oc2c1
InChIInChI=1S/C20H17ClO4/c1-12(2)8-9-24-15-6-7-16-17(11-15)25-20(19(23)18(16)22)13-4-3-5-14(21)10-13/h3-7,10-11,23H,1,8-9H2,2H3
InChIKeyKFEVUYJAGUKHQF-UHFFFAOYSA-N
MW356.81 g/mol
LogP5.16
Rot. Bonds5

About 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one

2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one (PubChem CID 175154216) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
PubChem CID175154216
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Name2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
SMILESC=C(C)CCOc1ccc2c(=O)c(O)c(-c3cccc(Cl)c3)oc2c1
InChIInChI=1S/C20H17ClO4/c1-12(2)8-9-24-15-6-7-16-17(11-15)25-20(19(23)18(16)22)13-4-3-5-14(21)10-13/h3-7,10-11,23H,1,8-9H2,2H3
InChIKeyKFEVUYJAGUKHQF-UHFFFAOYSA-N
XLogP5.16
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dibromophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one
CID 175871475
2-(4-bromophenyl)-3-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 163381475
3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 10807373
3-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 74977975
3-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162943452
7-[2-(3-chlorophenyl)prop-2-enoxy]-4-methylchromen-2-one
CID 88863475
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 74977973
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
2-(3,4-dimethoxyphenyl)-3-hydroxy-7-(3-methylbut-1-enoxy)chromen-4-one
CID 156774994
[5-(3-chlorophenyl)-2-[ethylsulfonyl(methyl)amino]-4-hydroxyfuran-3-yl] acetate
CID 90082153

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
The IUPAC name of 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one (CID 175154216) is 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one is C=C(C)CCOc1ccc2c(=O)c(O)c(-c3cccc(Cl)c3)oc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
The InChIKey is KFEVUYJAGUKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4/c1-12(2)8-9-24-15-6-7-16-17(11-15)25-20(19(23)18(16)22)13-4-3-5-14(21)10-13/h3-7,10-11,23H,1,8-9H2,2H3.
What are the key properties of 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one?
2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one has a molecular weight of 356.81 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-hydroxy-7-(3-methylbut-3-enoxy)chromen-4-one is sourced from PubChem (CID 175154216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).