2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C19H19ClN2O2 — CID 155325868

IUPAC2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC#CC(C)(C)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H19ClN2O2/c1-5-6-12-19(3,4)24-18(23)16-17(20)21-13-22(16)14(2)15-10-8-7-9-11-15/h5,7-11,13-14H,1H2,2-4H3/t14-/m1/s1
InChIKeyQGUQPRUBYPHOIF-CQSZACIVSA-N
MW342.83 g/mol
LogP4.27
Rot. Bonds4

About 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325868) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325868
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESC=CC#CC(C)(C)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H19ClN2O2/c1-5-6-12-19(3,4)24-18(23)16-17(20)21-13-22(16)14(2)15-10-8-7-9-11-15/h5,7-11,13-14H,1H2,2-4H3/t14-/m1/s1
InChIKeyQGUQPRUBYPHOIF-CQSZACIVSA-N
XLogP4.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325868) is 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is C=CC#CC(C)(C)OC(=O)c1c(Cl)ncn1[C@H](C)c1ccccc1.
What is the InChIKey of 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is QGUQPRUBYPHOIF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-5-6-12-19(3,4)24-18(23)16-17(20)21-13-22(16)14(2)15-10-8-7-9-11-15/h5,7-11,13-14H,1H2,2-4H3/t14-/m1/s1.
What are the key properties of 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 342.83 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-en-3-yn-2-yl 5-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).