4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate

C15H17ClO4 — CID 91725256

IUPAC4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO4/c1-2-3-4-11-19-14(17)9-10-15(18)20-13-7-5-12(16)6-8-13/h5-10H,2-4,11H2,1H3/b10-9+
InChIKeyFJIFTVJJSQSSEC-MDZDMXLPSA-N
MW296.75 g/mol
LogP3.54
Rot. Bonds7

About 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate

4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate (PubChem CID 91725256) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
PubChem CID91725256
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
SMILESCCCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO4/c1-2-3-4-11-19-14(17)9-10-15(18)20-13-7-5-12(16)6-8-13/h5-10H,2-4,11H2,1H3/b10-9+
InChIKeyFJIFTVJJSQSSEC-MDZDMXLPSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
1-O-(8-chlorooctyl) 4-O-(4-chlorophenyl) (E)-but-2-enedioate
CID 91695018
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
4-O-(3,4-dimethylphenyl) 1-O-heptyl (E)-but-2-enedioate
CID 91711228
1-O-nonyl 4-O-(2,4,6-trichlorophenyl) (E)-but-2-enedioate
CID 91735996
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
CID 91711218
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate (CID 91725256) is 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate is CCCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate?
The InChIKey is FJIFTVJJSQSSEC-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-2-3-4-11-19-14(17)9-10-15(18)20-13-7-5-12(16)6-8-13/h5-10H,2-4,11H2,1H3/b10-9+.
What are the key properties of 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate?
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate has a molecular weight of 296.75 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate is sourced from PubChem (CID 91725256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).