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

C16H19ClO4 — CID 91728029

IUPAC4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClO4/c1-2-3-4-5-12-20-15(18)10-11-16(19)21-14-8-6-13(17)7-9-14/h6-11H,2-5,12H2,1H3/b11-10+
InChIKeyCDWHTUVGJOSRIL-ZHACJKMWSA-N
MW310.78 g/mol
LogP3.93
Rot. Bonds8

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

4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate (PubChem CID 91728029) has the molecular formula C16H19ClO4 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
PubChem CID91728029
Molecular FormulaC16H19ClO4
Molecular Weight310.78 g/mol
Exact Mass310.10
IUPAC Name4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClO4/c1-2-3-4-5-12-20-15(18)10-11-16(19)21-14-8-6-13(17)7-9-14/h6-11H,2-5,12H2,1H3/b11-10+
InChIKeyCDWHTUVGJOSRIL-ZHACJKMWSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.93
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-pentyl (E)-but-2-enedioate
CID 91725256
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
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
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-hexyl 4-O-(2,3,6-trichlorophenyl) (E)-but-2-enedioate
CID 91728061

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate (CID 91728029) is 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate?
The InChIKey is CDWHTUVGJOSRIL-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H19ClO4/c1-2-3-4-5-12-20-15(18)10-11-16(19)21-14-8-6-13(17)7-9-14/h6-11H,2-5,12H2,1H3/b11-10+.
What are the key properties of 4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate?
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate has a molecular weight of 310.78 g/mol, XLogP of 3.93, 8 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-hexyl (E)-but-2-enedioate is sourced from PubChem (CID 91728029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).