methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate

C17H16Cl2O2 — CID 11012726

IUPACmethyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](c1ccc(Cl)c(Cl)c1)C1C=CCC=C1
InChIInChI=1S/C17H16Cl2O2/c1-21-17(20)10-8-14(12-5-3-2-4-6-12)13-7-9-15(18)16(19)11-13/h3-12,14H,2H2,1H3/b10-8+/t14-/m1/s1
InChIKeyYQUSSBPXXPKEGV-QSYFUGGGSA-N
MW323.22 g/mol
LogP4.94
Rot. Bonds4

About methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate

methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate (PubChem CID 11012726) has the molecular formula C17H16Cl2O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate
PubChem CID11012726
Molecular FormulaC17H16Cl2O2
Molecular Weight323.22 g/mol
Exact Mass322.05
IUPAC Namemethyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate
SMILESCOC(=O)/C=C/[C@@H](c1ccc(Cl)c(Cl)c1)C1C=CCC=C1
InChIInChI=1S/C17H16Cl2O2/c1-21-17(20)10-8-14(12-5-3-2-4-6-12)13-7-9-15(18)16(19)11-13/h3-12,14H,2H2,1H3/b10-8+/t14-/m1/s1
InChIKeyYQUSSBPXXPKEGV-QSYFUGGGSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate?
The IUPAC name of methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate (CID 11012726) is methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate?
The canonical SMILES for methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate is COC(=O)/C=C/[C@@H](c1ccc(Cl)c(Cl)c1)C1C=CCC=C1.
What is the InChIKey of methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate?
The InChIKey is YQUSSBPXXPKEGV-QSYFUGGGSA-N. The full InChI is InChI=1S/C17H16Cl2O2/c1-21-17(20)10-8-14(12-5-3-2-4-6-12)13-7-9-15(18)16(19)11-13/h3-12,14H,2H2,1H3/b10-8+/t14-/m1/s1.
What are the key properties of methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate?
methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate has a molecular weight of 323.22 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-cyclohexa-2,5-dien-1-yl-4-(3,4-dichlorophenyl)but-2-enoate is sourced from PubChem (CID 11012726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).