ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate

C19H23ClFNO5 — CID 15078084

IUPACethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cc(OC2CCCC2)c(Cl)cc1F)C(=O)OCC
InChIInChI=1S/C19H23ClFNO5/c1-4-25-18(23)17(11(2)3)27-19(24)22-15-10-16(13(20)9-14(15)21)26-12-7-5-6-8-12/h9-10,12,17H,2,4-8H2,1,3H3,(H,22,24)
InChIKeyISJGYQCLIDYLNT-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.86
Rot. Bonds7

About ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate

ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate (PubChem CID 15078084) has the molecular formula C19H23ClFNO5 and a molecular weight of 399.85 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
PubChem CID15078084
Molecular FormulaC19H23ClFNO5
Molecular Weight399.85 g/mol
Exact Mass399.12
IUPAC Nameethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cc(OC2CCCC2)c(Cl)cc1F)C(=O)OCC
InChIInChI=1S/C19H23ClFNO5/c1-4-25-18(23)17(11(2)3)27-19(24)22-15-10-16(13(20)9-14(15)21)26-12-7-5-6-8-12/h9-10,12,17H,2,4-8H2,1,3H3,(H,22,24)
InChIKeyISJGYQCLIDYLNT-UHFFFAOYSA-N
XLogP4.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The IUPAC name of ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate (CID 15078084) is ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate.
What is the SMILES notation for ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The canonical SMILES for ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate is C=C(C)C(OC(=O)Nc1cc(OC2CCCC2)c(Cl)cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
The InChIKey is ISJGYQCLIDYLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO5/c1-4-25-18(23)17(11(2)3)27-19(24)22-15-10-16(13(20)9-14(15)21)26-12-7-5-6-8-12/h9-10,12,17H,2,4-8H2,1,3H3,(H,22,24).
What are the key properties of ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate?
ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate has a molecular weight of 399.85 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate is sourced from PubChem (CID 15078084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).