butyl (E)-4-(4-chlorophenyl)but-3-enoate

C14H17ClO2 — CID 122230464

IUPACbutyl (E)-4-(4-chlorophenyl)but-3-enoate
SMILESCCCCOC(=O)C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2/c1-2-3-11-17-14(16)6-4-5-12-7-9-13(15)10-8-12/h4-5,7-10H,2-3,6,11H2,1H3/b5-4+
InChIKeyVRWXEYYBIJATRM-SNAWJCMRSA-N
MW252.74 g/mol
LogP4.09
Rot. Bonds6

About butyl (E)-4-(4-chlorophenyl)but-3-enoate

butyl (E)-4-(4-chlorophenyl)but-3-enoate (PubChem CID 122230464) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is butyl (E)-4-(4-chlorophenyl)but-3-enoate.

Molecular Properties

Compound Namebutyl (E)-4-(4-chlorophenyl)but-3-enoate
PubChem CID122230464
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Namebutyl (E)-4-(4-chlorophenyl)but-3-enoate
SMILESCCCCOC(=O)C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO2/c1-2-3-11-17-14(16)6-4-5-12-7-9-13(15)10-8-12/h4-5,7-10H,2-3,6,11H2,1H3/b5-4+
InChIKeyVRWXEYYBIJATRM-SNAWJCMRSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 54.09
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-phenylbut-3-enoate
CID 575894
dodecyl (E)-4-(4-formylphenyl)but-3-enoate
CID 43835964
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685

Frequently Asked Questions

What is the IUPAC name of butyl (E)-4-(4-chlorophenyl)but-3-enoate?
The IUPAC name of butyl (E)-4-(4-chlorophenyl)but-3-enoate (CID 122230464) is butyl (E)-4-(4-chlorophenyl)but-3-enoate.
What is the SMILES notation for butyl (E)-4-(4-chlorophenyl)but-3-enoate?
The canonical SMILES for butyl (E)-4-(4-chlorophenyl)but-3-enoate is CCCCOC(=O)C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of butyl (E)-4-(4-chlorophenyl)but-3-enoate?
The InChIKey is VRWXEYYBIJATRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-2-3-11-17-14(16)6-4-5-12-7-9-13(15)10-8-12/h4-5,7-10H,2-3,6,11H2,1H3/b5-4+.
What are the key properties of butyl (E)-4-(4-chlorophenyl)but-3-enoate?
butyl (E)-4-(4-chlorophenyl)but-3-enoate has a molecular weight of 252.74 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-4-(4-chlorophenyl)but-3-enoate is sourced from PubChem (CID 122230464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).