2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione

C18H12BrClO3 — CID 1209448

IUPAC2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
SMILESCCOc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C18H12BrClO3/c1-2-23-18-14(19)8-10(9-15(18)20)7-13-16(21)11-5-3-4-6-12(11)17(13)22/h3-9H,2H2,1H3
InChIKeyUPWCOHBHIMDMPU-UHFFFAOYSA-N
MW391.65 g/mol
LogP4.96
Rot. Bonds3

About 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione

2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione (PubChem CID 1209448) has the molecular formula C18H12BrClO3 and a molecular weight of 391.65 g/mol. Its IUPAC name is 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
PubChem CID1209448
Molecular FormulaC18H12BrClO3
Molecular Weight391.65 g/mol
Exact Mass389.97
IUPAC Name2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
SMILESCCOc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C18H12BrClO3/c1-2-23-18-14(19)8-10(9-15(18)20)7-13-16(21)11-5-3-4-6-12(11)17(13)22/h3-9H,2H2,1H3
InChIKeyUPWCOHBHIMDMPU-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
CID 1324447
2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione
CID 126396053
2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1333830
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6082627
(4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669509
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione
CID 9185263
N-benzhydryl-2-[(5E)-5-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4,6-dioxopyrimidin-2-yl]sulfanylacetamide
CID 126191680
(2Z)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1H-indol-3-one
CID 21213545
2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 2716431
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
[4-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 1049080

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione (CID 1209448) is 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione is CCOc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br.
What is the InChIKey of 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione?
The InChIKey is UPWCOHBHIMDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClO3/c1-2-23-18-14(19)8-10(9-15(18)20)7-13-16(21)11-5-3-4-6-12(11)17(13)22/h3-9H,2H2,1H3.
What are the key properties of 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione?
2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione has a molecular weight of 391.65 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione is sourced from PubChem (CID 1209448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).