methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate

C17H17ClO4 — CID 141491524

IUPACmethyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CC(C=O)=C(Cl)/C(=C/O)C2)cc1C
InChIInChI=1S/C17H17ClO4/c1-10-5-11(3-4-15(10)17(21)22-2)12-6-13(8-19)16(18)14(7-12)9-20/h3-5,8-9,12,19H,6-7H2,1-2H3/b13-8+
InChIKeyGYMFBNXJPVFLER-MDWZMJQESA-N
MW320.77 g/mol
LogP3.79
Rot. Bonds3

About methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate

methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate (PubChem CID 141491524) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate
PubChem CID141491524
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Namemethyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(C2CC(C=O)=C(Cl)/C(=C/O)C2)cc1C
InChIInChI=1S/C17H17ClO4/c1-10-5-11(3-4-15(10)17(21)22-2)12-6-13(8-19)16(18)14(7-12)9-20/h3-5,8-9,12,19H,6-7H2,1-2H3/b13-8+
InChIKeyGYMFBNXJPVFLER-MDWZMJQESA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate (CID 141491524) is methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate is COC(=O)c1ccc(C2CC(C=O)=C(Cl)/C(=C/O)C2)cc1C.
What is the InChIKey of methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate?
The InChIKey is GYMFBNXJPVFLER-MDWZMJQESA-N. The full InChI is InChI=1S/C17H17ClO4/c1-10-5-11(3-4-15(10)17(21)22-2)12-6-13(8-19)16(18)14(7-12)9-20/h3-5,8-9,12,19H,6-7H2,1-2H3/b13-8+.
What are the key properties of methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate?
methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate has a molecular weight of 320.77 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5E)-4-chloro-3-formyl-5-(hydroxymethylidene)cyclohex-3-en-1-yl]-2-methylbenzoate is sourced from PubChem (CID 141491524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).