methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate

C26H30Cl2O4 — CID 162522824

IUPACmethyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate
SMILESCOC(=O)C/C=C/c1cc(Cl)c(Cc2ccc(OC3CCCCO3)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C26H30Cl2O4/c1-17(2)20-13-19(10-11-24(20)32-26-9-4-5-12-31-26)14-21-22(27)15-18(16-23(21)28)7-6-8-25(29)30-3/h6-7,10-11,13,15-17,26H,4-5,8-9,12,14H2,1-3H3/b7-6+
InChIKeyZLOQZFISOZRWRM-VOTSOKGWSA-N
MW477.43 g/mol
LogP7.19
Rot. Bonds8

About methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate

methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate (PubChem CID 162522824) has the molecular formula C26H30Cl2O4 and a molecular weight of 477.43 g/mol. Its IUPAC name is methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate
PubChem CID162522824
Molecular FormulaC26H30Cl2O4
Molecular Weight477.43 g/mol
Exact Mass476.15
IUPAC Namemethyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate
SMILESCOC(=O)C/C=C/c1cc(Cl)c(Cc2ccc(OC3CCCCO3)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C26H30Cl2O4/c1-17(2)20-13-19(10-11-24(20)32-26-9-4-5-12-31-26)14-21-22(27)15-18(16-23(21)28)7-6-8-25(29)30-3/h6-7,10-11,13,15-17,26H,4-5,8-9,12,14H2,1-3H3/b7-6+
InChIKeyZLOQZFISOZRWRM-VOTSOKGWSA-N
XLogP7.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate (CID 162522824) is methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate is COC(=O)C/C=C/c1cc(Cl)c(Cc2ccc(OC3CCCCO3)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate?
The InChIKey is ZLOQZFISOZRWRM-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H30Cl2O4/c1-17(2)20-13-19(10-11-24(20)32-26-9-4-5-12-31-26)14-21-22(27)15-18(16-23(21)28)7-6-8-25(29)30-3/h6-7,10-11,13,15-17,26H,4-5,8-9,12,14H2,1-3H3/b7-6+.
What are the key properties of methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate?
methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate has a molecular weight of 477.43 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3,5-dichloro-4-[[4-(oxan-2-yloxy)-3-propan-2-ylphenyl]methyl]phenyl]but-3-enoate is sourced from PubChem (CID 162522824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).