ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate

C18H23ClO3 — CID 10591975

IUPACethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
SMILESCCOC(=O)C1=C(CCCCCCl)COC1c1ccccc1
InChIInChI=1S/C18H23ClO3/c1-2-21-18(20)16-15(11-7-4-8-12-19)13-22-17(16)14-9-5-3-6-10-14/h3,5-6,9-10,17H,2,4,7-8,11-13H2,1H3
InChIKeyMNAPHMAYCJCMGK-UHFFFAOYSA-N
MW322.83 g/mol
LogP4.42
Rot. Bonds8

About ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate

ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate (PubChem CID 10591975) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
PubChem CID10591975
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Nameethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
SMILESCCOC(=O)C1=C(CCCCCCl)COC1c1ccccc1
InChIInChI=1S/C18H23ClO3/c1-2-21-18(20)16-15(11-7-4-8-12-19)13-22-17(16)14-9-5-3-6-10-14/h3,5-6,9-10,17H,2,4,7-8,11-13H2,1H3
InChIKeyMNAPHMAYCJCMGK-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate (CID 10591975) is ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate is CCOC(=O)C1=C(CCCCCCl)COC1c1ccccc1.
What is the InChIKey of ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
The InChIKey is MNAPHMAYCJCMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-2-21-18(20)16-15(11-7-4-8-12-19)13-22-17(16)14-9-5-3-6-10-14/h3,5-6,9-10,17H,2,4,7-8,11-13H2,1H3.
What are the key properties of ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate?
ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate has a molecular weight of 322.83 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloropentyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 10591975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).