6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one

C19H16Cl2O4 — CID 86186497

IUPAC6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one
SMILESCCC(C)Oc1ccc2oc(=O)cc(Oc3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C19H16Cl2O4/c1-3-11(2)23-12-7-8-16-13(9-12)17(10-18(22)24-16)25-19-14(20)5-4-6-15(19)21/h4-11H,3H2,1-2H3
InChIKeyQZMIYZMAJPPDTE-UHFFFAOYSA-N
MW379.24 g/mol
LogP6.07
Rot. Bonds5

About 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one

6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one (PubChem CID 86186497) has the molecular formula C19H16Cl2O4 and a molecular weight of 379.24 g/mol. Its IUPAC name is 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one.

Molecular Properties

Compound Name6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one
PubChem CID86186497
Molecular FormulaC19H16Cl2O4
Molecular Weight379.24 g/mol
Exact Mass378.04
IUPAC Name6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one
SMILESCCC(C)Oc1ccc2oc(=O)cc(Oc3c(Cl)cccc3Cl)c2c1
InChIInChI=1S/C19H16Cl2O4/c1-3-11(2)23-12-7-8-16-13(9-12)17(10-18(22)24-16)25-19-14(20)5-4-6-15(19)21/h4-11H,3H2,1-2H3
InChIKeyQZMIYZMAJPPDTE-UHFFFAOYSA-N
XLogP6.07
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.24
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dichloro-4-(2,6-dichlorophenoxy)chromen-2-one
CID 86186569
5-butan-2-yloxy-2-benzofuran-1,3-dione
CID 139672180
6-ethoxy-4-methoxychromen-2-one
CID 90255456
4-(2,6-dichlorophenoxy)-5-(trifluoromethyl)chromen-2-one
CID 18977322
4-[(2S)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39361653
ethyl 2-(2-oxochromen-4-yl)oxypropanoate
CID 5135792
N-(3-chloro-2-methylphenyl)-2-(2-oxochromen-4-yl)oxypropanamide
CID 71462077
(2-oxochromen-6-yl) 4-[(2S)-butan-2-yl]oxybenzoate
CID 101397951
3-[(2R)-butan-2-yl]oxy-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]benzamide
CID 39365655
propan-2-yl (2S)-2-(4-methyl-2-oxochromen-6-yl)oxypropanoate
CID 906171
(4Z)-4-[(3-butan-2-yloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216679
propan-2-yl 2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 174138415

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one?
The IUPAC name of 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one (CID 86186497) is 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one.
What is the SMILES notation for 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one?
The canonical SMILES for 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one is CCC(C)Oc1ccc2oc(=O)cc(Oc3c(Cl)cccc3Cl)c2c1.
What is the InChIKey of 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one?
The InChIKey is QZMIYZMAJPPDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2O4/c1-3-11(2)23-12-7-8-16-13(9-12)17(10-18(22)24-16)25-19-14(20)5-4-6-15(19)21/h4-11H,3H2,1-2H3.
What are the key properties of 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one?
6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one has a molecular weight of 379.24 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yloxy-4-(2,6-dichlorophenoxy)chromen-2-one is sourced from PubChem (CID 86186497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).