(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol

C19H14Cl4O2 — CID 6480430

IUPAC(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol
SMILESOC1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl4O2/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,19,24H,9-10H2/b13-5+,14-6+
InChIKeyMPHSXRDVDRFNEV-ACFHMISVSA-N
MW416.13 g/mol
LogP6.16
Rot. Bonds2

About (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol (PubChem CID 6480430) has the molecular formula C19H14Cl4O2 and a molecular weight of 416.13 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol
PubChem CID6480430
Molecular FormulaC19H14Cl4O2
Molecular Weight416.13 g/mol
Exact Mass413.97
IUPAC Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol
SMILESOC1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl4O2/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,19,24H,9-10H2/b13-5+,14-6+
InChIKeyMPHSXRDVDRFNEV-ACFHMISVSA-N
XLogP6.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.13
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol (CID 6480430) is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol is OC1/C(=C/c2ccc(Cl)c(Cl)c2)COC/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol?
The InChIKey is MPHSXRDVDRFNEV-ACFHMISVSA-N. The full InChI is InChI=1S/C19H14Cl4O2/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8,19,24H,9-10H2/b13-5+,14-6+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol?
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol has a molecular weight of 416.13 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]oxan-4-ol is sourced from PubChem (CID 6480430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).