1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran

C21H28O2 — CID 143687577

IUPAC1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran
SMILESCC.CC.CC1CC=Cc2occc21.c1ccc2occc2c1
InChIInChI=1S/C9H10O.C8H6O.2C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;1-2-4-8-7(3-1)5-6-9-8;2*1-2/h2,4-7H,3H2,1H3;1-6H;2*1-2H3
InChIKeyADXHBBSRQVLVFW-UHFFFAOYSA-N
MW312.45 g/mol
LogP7.29
Rot. Bonds

About 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran

1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran (PubChem CID 143687577) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran.

Molecular Properties

Compound Name1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran
PubChem CID143687577
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran
SMILESCC.CC.CC1CC=Cc2occc21.c1ccc2occc2c1
InChIInChI=1S/C9H10O.C8H6O.2C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;1-2-4-8-7(3-1)5-6-9-8;2*1-2/h2,4-7H,3H2,1H3;1-6H;2*1-2H3
InChIKeyADXHBBSRQVLVFW-UHFFFAOYSA-N
XLogP7.29
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzene;1-benzofuran;methane
CID 161455380
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CID 162139528
1-benzofuran;piperazine
CID 68691578
1-benzofuran;carbon monoxide;chromium
CID 134899025
1-benzofuran;bromobenzene
CID 160964237
1-benzofuran;2-benzothiophene
CID 158166060
1-benzofuran;oxaldehydic acid
CID 20511979
1-benzofuran;6-methoxybicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21488052
1-benzofuran;sulfamic acid
CID 70525210
3-tritio-1-benzofuran
CID 140580560
bis(1-benzofuran);naphthalen-1-ol
CID 175560201
1-benzofuran;1-chloro-4-phenylbenzene
CID 175596576

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran?
The IUPAC name of 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran (CID 143687577) is 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran.
What is the SMILES notation for 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran?
The canonical SMILES for 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran is CC.CC.CC1CC=Cc2occc21.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran?
The InChIKey is ADXHBBSRQVLVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C8H6O.2C2H6/c1-7-3-2-4-9-8(7)5-6-10-9;1-2-4-8-7(3-1)5-6-9-8;2*1-2/h2,4-7H,3H2,1H3;1-6H;2*1-2H3.
What are the key properties of 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran?
1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran has a molecular weight of 312.45 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;ethane;4-methyl-4,5-dihydro-1-benzofuran is sourced from PubChem (CID 143687577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).