(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one

C21H18Cl2O3 — CID 5468142

IUPAC(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
SMILESCC(C)C1=C(Cc2ccccc2)C(=O)O/C1=C\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-
InChIKeyOLAZDNWZIHSQMW-WQRHYEAKSA-N
MW389.28 g/mol
LogP5.79
Rot. Bonds4

About (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one

(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one (PubChem CID 5468142) has the molecular formula C21H18Cl2O3 and a molecular weight of 389.28 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
PubChem CID5468142
Molecular FormulaC21H18Cl2O3
Molecular Weight389.28 g/mol
Exact Mass388.06
IUPAC Name(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one
SMILESCC(C)C1=C(Cc2ccccc2)C(=O)O/C1=C\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-
InChIKeyOLAZDNWZIHSQMW-WQRHYEAKSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one?
The IUPAC name of (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one (CID 5468142) is (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one is CC(C)C1=C(Cc2ccccc2)C(=O)O/C1=C\c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one?
The InChIKey is OLAZDNWZIHSQMW-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11-.
What are the key properties of (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one?
(5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one has a molecular weight of 389.28 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-propan-2-ylfuran-2-one is sourced from PubChem (CID 5468142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).