(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one

C20H17BrO4 — CID 73355020

IUPAC(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/C2=Cc3cc(Br)ccc3OC2)c1
InChIInChI=1S/C20H17BrO4/c1-23-17-9-14(10-18(11-17)24-2)19(22)5-3-13-7-15-8-16(21)4-6-20(15)25-12-13/h3-11H,12H2,1-2H3/b5-3+
InChIKeyGUWNRHGQVVTQNZ-HWKANZROSA-N
MW401.26 g/mol
LogP4.68
Rot. Bonds5

About (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 73355020) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID73355020
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Name(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)cc(C(=O)/C=C/C2=Cc3cc(Br)ccc3OC2)c1
InChIInChI=1S/C20H17BrO4/c1-23-17-9-14(10-18(11-17)24-2)19(22)5-3-13-7-15-8-16(21)4-6-20(15)25-12-13/h3-11H,12H2,1-2H3/b5-3+
InChIKeyGUWNRHGQVVTQNZ-HWKANZROSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one (CID 73355020) is (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)cc(C(=O)/C=C/C2=Cc3cc(Br)ccc3OC2)c1.
What is the InChIKey of (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GUWNRHGQVVTQNZ-HWKANZROSA-N. The full InChI is InChI=1S/C20H17BrO4/c1-23-17-9-14(10-18(11-17)24-2)19(22)5-3-13-7-15-8-16(21)4-6-20(15)25-12-13/h3-11H,12H2,1-2H3/b5-3+.
What are the key properties of (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 401.26 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 73355020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).