2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione

C27H16Br2O3 — CID 126396053

IUPAC2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)c2ccccc21
InChIInChI=1S/C27H16Br2O3/c28-23-13-16(12-22-25(30)20-10-3-4-11-21(20)26(22)31)14-24(29)27(23)32-15-18-8-5-7-17-6-1-2-9-19(17)18/h1-14H,15H2
InChIKeyJKOPEJAEUDDEAB-UHFFFAOYSA-N
MW548.23 g/mol
LogP7.41
Rot. Bonds4

About 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione

2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione (PubChem CID 126396053) has the molecular formula C27H16Br2O3 and a molecular weight of 548.23 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione
PubChem CID126396053
Molecular FormulaC27H16Br2O3
Molecular Weight548.23 g/mol
Exact Mass545.95
IUPAC Name2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)c2ccccc21
InChIInChI=1S/C27H16Br2O3/c28-23-13-16(12-22-25(30)20-10-3-4-11-21(20)26(22)31)14-24(29)27(23)32-15-18-8-5-7-17-6-1-2-9-19(17)18/h1-14H,15H2
InChIKeyJKOPEJAEUDDEAB-UHFFFAOYSA-N
XLogP7.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 57.41
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

2-[(3-bromo-5-chloro-4-ethoxyphenyl)methylidene]indene-1,3-dione
CID 1209448
8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 124539366
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870861
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 50871006
3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 124539347
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053555
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126108554
(3Z)-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 126118242
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126055598
(5Z)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 136738011
(15S,19R)-17-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126154113
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871053

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione (CID 126396053) is 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2cc(Br)c(OCc3cccc4ccccc34)c(Br)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione?
The InChIKey is JKOPEJAEUDDEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Br2O3/c28-23-13-16(12-22-25(30)20-10-3-4-11-21(20)26(22)31)14-24(29)27(23)32-15-18-8-5-7-17-6-1-2-9-19(17)18/h1-14H,15H2.
What are the key properties of 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione?
2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione has a molecular weight of 548.23 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126396053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).