4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one

C20H20BrNO3 — CID 7314643

IUPAC4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O
InChIInChI=1S/C20H20BrNO3/c1-3-22-18-11-8-15(21)13-17(20(18)24)19(23)12-7-14-5-9-16(10-6-14)25-4-2/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+
InChIKeyLIEDIAOTRZYZAI-KPKJPENVSA-N
MW402.29 g/mol
LogP4.54
Rot. Bonds7

About 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one

4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 7314643) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID7314643
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O
InChIInChI=1S/C20H20BrNO3/c1-3-22-18-11-8-15(21)13-17(20(18)24)19(23)12-7-14-5-9-16(10-6-14)25-4-2/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+
InChIKeyLIEDIAOTRZYZAI-KPKJPENVSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966528
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-N-methylprop-2-enamide
CID 26904753
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
N-(2-bromo-4-methylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 1186028
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
(E)-N-(2-bromo-4-ethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 53268229
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
5-bromo-2-(ethylamino)benzoic acid
CID 12925315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (CID 7314643) is 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O.
What is the InChIKey of 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is LIEDIAOTRZYZAI-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-3-22-18-11-8-15(21)13-17(20(18)24)19(23)12-7-14-5-9-16(10-6-14)25-4-2/h5-13H,3-4H2,1-2H3,(H,22,24)/b12-7+.
What are the key properties of 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 402.29 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 7314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).