butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate

C14H17FO2 — CID 143073085

IUPACbutyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1ccc(C(=O)OCCCC)cc1F
InChIInChI=1S/C14H17FO2/c1-3-5-9-17-14(16)12-8-7-11(6-4-2)13(15)10-12/h4,6-8,10H,3,5,9H2,1-2H3/b6-4+
InChIKeyNWTHSWJDZNAYEM-GQCTYLIASA-N
MW236.29 g/mol
LogP3.82
Rot. Bonds5

About butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate

butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate (PubChem CID 143073085) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate.

Molecular Properties

Compound Namebutyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
PubChem CID143073085
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Namebutyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1ccc(C(=O)OCCCC)cc1F
InChIInChI=1S/C14H17FO2/c1-3-5-9-17-14(16)12-8-7-11(6-4-2)13(15)10-12/h4,6-8,10H,3,5,9H2,1-2H3/b6-4+
InChIKeyNWTHSWJDZNAYEM-GQCTYLIASA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-chloro-3-fluorobenzoate
CID 107989502
tetradecyl 3,4-difluorobenzoate
CID 91717371
butyl 4-fluoro-3-methylbenzoate
CID 63297434
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
butyl 3-chloro-4-fluorobenzoate
CID 79020284
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
(111C)butyl benzoate
CID 11994383
butyl 3-carbamoylbenzoate
CID 112725414
heptadecyl 3-fluorobenzoate
CID 588123
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695

Frequently Asked Questions

What is the IUPAC name of butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate?
The IUPAC name of butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate (CID 143073085) is butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate.
What is the SMILES notation for butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate?
The canonical SMILES for butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate is C/C=C/c1ccc(C(=O)OCCCC)cc1F.
What is the InChIKey of butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate?
The InChIKey is NWTHSWJDZNAYEM-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17FO2/c1-3-5-9-17-14(16)12-8-7-11(6-4-2)13(15)10-12/h4,6-8,10H,3,5,9H2,1-2H3/b6-4+.
What are the key properties of butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate?
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate has a molecular weight of 236.29 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 143073085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).