7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one

C22H14Cl2O3 — CID 2062848

IUPAC7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one
SMILESO=c1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H14Cl2O3/c23-19-9-6-14(10-20(19)24)13-26-17-8-7-16-11-18(15-4-2-1-3-5-15)22(25)27-21(16)12-17/h1-12H,13H2
InChIKeyIYCQOTKBXNJECV-UHFFFAOYSA-N
MW397.26 g/mol
LogP6.35
Rot. Bonds4

About 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one

7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one (PubChem CID 2062848) has the molecular formula C22H14Cl2O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one
PubChem CID2062848
Molecular FormulaC22H14Cl2O3
Molecular Weight397.26 g/mol
Exact Mass396.03
IUPAC Name7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one
SMILESO=c1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2cc1-c1ccccc1
InChIInChI=1S/C22H14Cl2O3/c23-19-9-6-14(10-20(19)24)13-26-17-8-7-16-11-18(15-4-2-1-3-5-15)22(25)27-21(16)12-17/h1-12H,13H2
InChIKeyIYCQOTKBXNJECV-UHFFFAOYSA-N
XLogP6.35
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methoxy]-3-phenylchromen-2-one
CID 2062838
7-[(2,3,4,5,6-pentafluorophenyl)methoxy]-3-phenylchromen-2-one
CID 44963468
3-(4-chlorophenyl)-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 2062764
7-[(3,4-dichlorophenyl)methoxy]-2-methyl-3-phenylchromen-4-one
CID 5025590
3-phenyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062832
2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1383018
3-(4-chlorophenyl)-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062762
prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate
CID 170609708
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
3-diphenylphosphoryl-7-phenylmethoxychromen-2-one
CID 177465411
3-(4-bromophenyl)-7-[(3,4-dichlorophenyl)methoxy]chromen-4-one
CID 4627849
7-[(2-chloro-6-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)chromen-2-one
CID 2064308

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one?
The IUPAC name of 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one (CID 2062848) is 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one is O=c1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2cc1-c1ccccc1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one?
The InChIKey is IYCQOTKBXNJECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2O3/c23-19-9-6-14(10-20(19)24)13-26-17-8-7-16-11-18(15-4-2-1-3-5-15)22(25)27-21(16)12-17/h1-12H,13H2.
What are the key properties of 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one?
7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one has a molecular weight of 397.26 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methoxy]-3-phenylchromen-2-one is sourced from PubChem (CID 2062848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).