(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran

C22H26O — CID 50930716

IUPAC(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran
SMILESCCC/C=C1\OC(CCCC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H26O/c1-3-5-16-21-19-14-10-11-15-20(19)22(23-21,17-6-4-2)18-12-8-7-9-13-18/h7-16H,3-6,17H2,1-2H3/b21-16-
InChIKeyBCPHAYPFRIZJTB-PGMHBOJBSA-N
MW306.45 g/mol
LogP6.29
Rot. Bonds6

About (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran

(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran (PubChem CID 50930716) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran.

Molecular Properties

Compound Name(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran
PubChem CID50930716
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran
SMILESCCC/C=C1\OC(CCCC)(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H26O/c1-3-5-16-21-19-14-10-11-15-20(19)22(23-21,17-6-4-2)18-12-8-7-9-13-18/h7-16H,3-6,17H2,1-2H3/b21-16-
InChIKeyBCPHAYPFRIZJTB-PGMHBOJBSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran?
The IUPAC name of (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran (CID 50930716) is (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran.
What is the SMILES notation for (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran?
The canonical SMILES for (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran is CCC/C=C1\OC(CCCC)(c2ccccc2)c2ccccc21.
What is the InChIKey of (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran?
The InChIKey is BCPHAYPFRIZJTB-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H26O/c1-3-5-16-21-19-14-10-11-15-20(19)22(23-21,17-6-4-2)18-12-8-7-9-13-18/h7-16H,3-6,17H2,1-2H3/b21-16-.
What are the key properties of (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran?
(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran has a molecular weight of 306.45 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran is sourced from PubChem (CID 50930716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).