3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one

C17H12Cl2O3 — CID 75929295

IUPAC3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)o1
InChIInChI=1S/C17H12Cl2O3/c1-10-2-5-16(22-10)15(20)4-3-11-6-12-7-13(18)8-14(19)17(12)21-9-11/h2-8H,9H2,1H3
InChIKeyJSDCVJYTUWXXPJ-UHFFFAOYSA-N
MW335.19 g/mol
LogP5.11
Rot. Bonds3

About 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one

3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 75929295) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID75929295
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Name3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)o1
InChIInChI=1S/C17H12Cl2O3/c1-10-2-5-16(22-10)15(20)4-3-11-6-12-7-13(18)8-14(19)17(12)21-9-11/h2-8H,9H2,1H3
InChIKeyJSDCVJYTUWXXPJ-UHFFFAOYSA-N
XLogP5.11
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 60586277
4-[3-(6,8-dichloro-2H-chromen-3-yl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 75929291
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
3-(2-hydroxyphenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 75629597
N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 38884818
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
N-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 43075119
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581
(3-chloro-5-methylphenyl)-(5-methylfuran-2-yl)methanone
CID 81323383
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 47073899
3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 891695
2-[4-[(E)-3-(5-methylfuran-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 24561750

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one (CID 75929295) is 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)C=CC2=Cc3cc(Cl)cc(Cl)c3OC2)o1.
What is the InChIKey of 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is JSDCVJYTUWXXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c1-10-2-5-16(22-10)15(20)4-3-11-6-12-7-13(18)8-14(19)17(12)21-9-11/h2-8H,9H2,1H3.
What are the key properties of 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 335.19 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dichloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 75929295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).