methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate

C15H17ClFNO5 — CID 21247440

IUPACmethyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
SMILESC=C(CC)C(OC(=O)Nc1cc(OC)c(Cl)cc1F)C(=O)OC
InChIInChI=1S/C15H17ClFNO5/c1-5-8(2)13(14(19)22-4)23-15(20)18-11-7-12(21-3)9(16)6-10(11)17/h6-7,13H,2,5H2,1,3-4H3,(H,18,20)
InChIKeyHTMJKVCSZIYOCY-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate

methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate (PubChem CID 21247440) has the molecular formula C15H17ClFNO5 and a molecular weight of 345.75 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
PubChem CID21247440
Molecular FormulaC15H17ClFNO5
Molecular Weight345.75 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate
SMILESC=C(CC)C(OC(=O)Nc1cc(OC)c(Cl)cc1F)C(=O)OC
InChIInChI=1S/C15H17ClFNO5/c1-5-8(2)13(14(19)22-4)23-15(20)18-11-7-12(21-3)9(16)6-10(11)17/h6-7,13H,2,5H2,1,3-4H3,(H,18,20)
InChIKeyHTMJKVCSZIYOCY-UHFFFAOYSA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chloro-5-cyclopentyloxy-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 15078084
methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57094728
bis[2-chloro-4-fluoro-5-(methoxycarbonylamino)phenyl] carbonate
CID 15766844
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate
CID 139638488
methyl 2-[2-chloro-4-fluoro-5-(propanoylamino)phenyl]sulfanylpentanoate
CID 139690022
methyl 2-[(2-bromo-4-chlorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 22150898
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)acetamide
CID 119320405
1-(2-methyl-1,3-dioxolan-2-yl)ethyl N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)carbamate
CID 171985155
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylpent-3-enoate
CID 57319746
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate?
The IUPAC name of methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate (CID 21247440) is methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate.
What is the SMILES notation for methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate?
The canonical SMILES for methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate is C=C(CC)C(OC(=O)Nc1cc(OC)c(Cl)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate?
The InChIKey is HTMJKVCSZIYOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO5/c1-5-8(2)13(14(19)22-4)23-15(20)18-11-7-12(21-3)9(16)6-10(11)17/h6-7,13H,2,5H2,1,3-4H3,(H,18,20).
What are the key properties of methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate?
methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate has a molecular weight of 345.75 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-fluoro-5-methoxyphenyl)carbamoyloxy]-3-methylidenepentanoate is sourced from PubChem (CID 21247440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).