(4E)-3-bromo-4-butylidene-2,6-diphenylpyran

C21H19BrO — CID 71694493

IUPAC(4E)-3-bromo-4-butylidene-2,6-diphenylpyran
SMILESCCC/C=C1\C=C(c2ccccc2)OC(c2ccccc2)=C1Br
InChIInChI=1S/C21H19BrO/c1-2-3-10-18-15-19(16-11-6-4-7-12-16)23-21(20(18)22)17-13-8-5-9-14-17/h4-15H,2-3H2,1H3/b18-10+
InChIKeyOUCZSEAEASNQHY-VCHYOVAHSA-N
MW367.29 g/mol
LogP6.55
Rot. Bonds4

About (4E)-3-bromo-4-butylidene-2,6-diphenylpyran

(4E)-3-bromo-4-butylidene-2,6-diphenylpyran (PubChem CID 71694493) has the molecular formula C21H19BrO and a molecular weight of 367.29 g/mol. Its IUPAC name is (4E)-3-bromo-4-butylidene-2,6-diphenylpyran.

Molecular Properties

Compound Name(4E)-3-bromo-4-butylidene-2,6-diphenylpyran
PubChem CID71694493
Molecular FormulaC21H19BrO
Molecular Weight367.29 g/mol
Exact Mass366.06
IUPAC Name(4E)-3-bromo-4-butylidene-2,6-diphenylpyran
SMILESCCC/C=C1\C=C(c2ccccc2)OC(c2ccccc2)=C1Br
InChIInChI=1S/C21H19BrO/c1-2-3-10-18-15-19(16-11-6-4-7-12-16)23-21(20(18)22)17-13-8-5-9-14-17/h4-15H,2-3H2,1H3/b18-10+
InChIKeyOUCZSEAEASNQHY-VCHYOVAHSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-bromo-4-butylidene-2,6-diphenylpyran?
The IUPAC name of (4E)-3-bromo-4-butylidene-2,6-diphenylpyran (CID 71694493) is (4E)-3-bromo-4-butylidene-2,6-diphenylpyran.
What is the SMILES notation for (4E)-3-bromo-4-butylidene-2,6-diphenylpyran?
The canonical SMILES for (4E)-3-bromo-4-butylidene-2,6-diphenylpyran is CCC/C=C1\C=C(c2ccccc2)OC(c2ccccc2)=C1Br.
What is the InChIKey of (4E)-3-bromo-4-butylidene-2,6-diphenylpyran?
The InChIKey is OUCZSEAEASNQHY-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19BrO/c1-2-3-10-18-15-19(16-11-6-4-7-12-16)23-21(20(18)22)17-13-8-5-9-14-17/h4-15H,2-3H2,1H3/b18-10+.
What are the key properties of (4E)-3-bromo-4-butylidene-2,6-diphenylpyran?
(4E)-3-bromo-4-butylidene-2,6-diphenylpyran has a molecular weight of 367.29 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-bromo-4-butylidene-2,6-diphenylpyran is sourced from PubChem (CID 71694493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).