ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate

C15H17ClFNO4 — CID 57319746

IUPACethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate
SMILESCC=C(C)C(OC(=O)Nc1ccc(Cl)cc1F)C(=O)OCC
InChIInChI=1S/C15H17ClFNO4/c1-4-9(3)13(14(19)21-5-2)22-15(20)18-12-7-6-10(16)8-11(12)17/h4,6-8,13H,5H2,1-3H3,(H,18,20)
InChIKeyYTCNBLCEMWRZLP-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate

ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate (PubChem CID 57319746) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.76 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate
PubChem CID57319746
Molecular FormulaC15H17ClFNO4
Molecular Weight329.76 g/mol
Exact Mass329.08
IUPAC Nameethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate
SMILESCC=C(C)C(OC(=O)Nc1ccc(Cl)cc1F)C(=O)OCC
InChIInChI=1S/C15H17ClFNO4/c1-4-9(3)13(14(19)21-5-2)22-15(20)18-12-7-6-10(16)8-11(12)17/h4,6-8,13H,5H2,1-3H3,(H,18,20)
InChIKeyYTCNBLCEMWRZLP-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57094728
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
N-(4-chloro-2-fluorophenyl)dodecanamide
CID 4598315
N-(4-chloro-2-fluorophenyl)heptanamide
CID 4055752
N-(4-chloro-2-fluorophenyl)-4-ethoxybenzamide
CID 897315
(2S)-2-amino-N-(4-chloro-2-fluorophenyl)hexanamide
CID 103830888
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
4-amino-N-(4-chloro-2-fluorophenyl)-3-ethoxybutanamide
CID 114227336
ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 15078084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate (CID 57319746) is ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate is CC=C(C)C(OC(=O)Nc1ccc(Cl)cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate?
The InChIKey is YTCNBLCEMWRZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-4-9(3)13(14(19)21-5-2)22-15(20)18-12-7-6-10(16)8-11(12)17/h4,6-8,13H,5H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate?
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate has a molecular weight of 329.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate is sourced from PubChem (CID 57319746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).