(E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H19ClO5 — CID 46192580

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc(OC)c1OC
InChIInChI=1S/C21H19ClO5/c1-24-19-10-14(11-20(25-2)21(19)26-3)17(23)6-4-13-8-15-9-16(22)5-7-18(15)27-12-13/h4-11H,12H2,1-3H3/b6-4+
InChIKeyFGSHFEXUJDNAFY-GQCTYLIASA-N
MW386.83 g/mol
LogP4.58
Rot. Bonds6

About (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 46192580) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID46192580
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc(OC)c1OC
InChIInChI=1S/C21H19ClO5/c1-24-19-10-14(11-20(25-2)21(19)26-3)17(23)6-4-13-8-15-9-16(22)5-7-18(15)27-12-13/h4-11H,12H2,1-3H3/b6-4+
InChIKeyFGSHFEXUJDNAFY-GQCTYLIASA-N
XLogP4.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 46192580) is (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FGSHFEXUJDNAFY-GQCTYLIASA-N. The full InChI is InChI=1S/C21H19ClO5/c1-24-19-10-14(11-20(25-2)21(19)26-3)17(23)6-4-13-8-15-9-16(22)5-7-18(15)27-12-13/h4-11H,12H2,1-3H3/b6-4+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 386.83 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46192580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).