3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine

C18H15NO — CID 154588252

IUPAC3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(C(=C)/C=c2/oc3ccccc3c2=C)c1[2H]
InChIInChI=1S/C18H15NO/c1-12-8-9-16(19-11-12)13(2)10-18-14(3)15-6-4-5-7-17(15)20-18/h4-11H,2-3H2,1H3/b18-10+/i1D3,8D,9D
InChIKeyFWFUYFNZXDNDMC-KIKZHCPCSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds3

About 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine

3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 154588252) has the molecular formula C18H15NO and a molecular weight of 266.35 g/mol. Its IUPAC name is 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine
PubChem CID154588252
Molecular FormulaC18H15NO
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]c1c(C([2H])([2H])[2H])cnc(C(=C)/C=c2/oc3ccccc3c2=C)c1[2H]
InChIInChI=1S/C18H15NO/c1-12-8-9-16(19-11-12)13(2)10-18-14(3)15-6-4-5-7-17(15)20-18/h4-11H,2-3H2,1H3/b18-10+/i1D3,8D,9D
InChIKeyFWFUYFNZXDNDMC-KIKZHCPCSA-N
XLogP3.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-[3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]pyridine
CID 154588254
ethane;(2E)-3-methylidene-2-prop-2-enylidene-1-benzofuran
CID 144636114
3,4-dideuterio-2-dibenzofuran-4-yl-5-methylpyridine
CID 154588250
2-(3-dibenzofuran-2-yl-4-methylphenyl)-5-(trideuteriomethyl)pyridine
CID 157495373
3-methyl-[1]benzofuro[3,2-b]pyridine
CID 118331307
2-[1-[dideuterio(phenyl)methyl]dibenzofuran-2-yl]-5-(trideuteriomethyl)pyridine
CID 162710400
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
4-(trideuteriomethyl)-16-oxa-1,6,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-2(7),3,5,8,10,12,14,17,19,21,23-undecaene
CID 164805090
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene
CID 159166828
16-[3-[5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
CID 161477580
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
1-methylcyclohexa-1,3-diene;(2E)-3-methylidene-2-prop-2-enylidene-1-benzofuran;prop-1-ene
CID 177209632

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine (CID 154588252) is 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine is [2H]c1c(C([2H])([2H])[2H])cnc(C(=C)/C=c2/oc3ccccc3c2=C)c1[2H].
What is the InChIKey of 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine?
The InChIKey is FWFUYFNZXDNDMC-KIKZHCPCSA-N. The full InChI is InChI=1S/C18H15NO/c1-12-8-9-16(19-11-12)13(2)10-18-14(3)15-6-4-5-7-17(15)20-18/h4-11H,2-3H2,1H3/b18-10+/i1D3,8D,9D.
What are the key properties of 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine?
3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 266.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 154588252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).