3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C28H25BrO6 — CID 124539347

IUPAC3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H25BrO6/c1-32-24-16-18(14-22-26(30)34-28(35-27(22)31)12-5-2-6-13-28)15-23(29)25(24)33-17-20-10-7-9-19-8-3-4-11-21(19)20/h3-4,7-11,14-16H,2,5-6,12-13,17H2,1H3
InChIKeyDSFRCCNQFOFVDH-UHFFFAOYSA-N
MW537.41 g/mol
LogP6.33
Rot. Bonds5

About 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 124539347) has the molecular formula C28H25BrO6 and a molecular weight of 537.41 g/mol. Its IUPAC name is 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID124539347
Molecular FormulaC28H25BrO6
Molecular Weight537.41 g/mol
Exact Mass536.08
IUPAC Name3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H25BrO6/c1-32-24-16-18(14-22-26(30)34-28(35-27(22)31)12-5-2-6-13-28)15-23(29)25(24)33-17-20-10-7-9-19-8-3-4-11-21(19)20/h3-4,7-11,14-16H,2,5-6,12-13,17H2,1H3
InChIKeyDSFRCCNQFOFVDH-UHFFFAOYSA-N
XLogP6.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

8-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 124539366
5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3689511
2-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 124539352
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792293
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377454
(4Z)-4-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126050144
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126024001
2-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]indene-1,3-dione
CID 126396053
(5E)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063320
(15R,19R)-17-[(Z)-[3-bromo-5-methoxy-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 124586936
(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 56727948

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 124539347) is 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is DSFRCCNQFOFVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrO6/c1-32-24-16-18(14-22-26(30)34-28(35-27(22)31)12-5-2-6-13-28)15-23(29)25(24)33-17-20-10-7-9-19-8-3-4-11-21(19)20/h3-4,7-11,14-16H,2,5-6,12-13,17H2,1H3.
What are the key properties of 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 537.41 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 124539347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).