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

C18H23ClO4 — CID 91701260

IUPAC4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Oc1ccccc1Cl
InChIInChI=1S/C18H23ClO4/c1-3-5-8-14(4-2)13-22-17(20)11-12-18(21)23-16-10-7-6-9-15(16)19/h6-7,9-12,14H,3-5,8,13H2,1-2H3/b12-11+
InChIKeyOSCMBMNZFREGEI-VAWYXSNFSA-N
MW338.83 g/mol
LogP4.56
Rot. Bonds9

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

4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate (PubChem CID 91701260) has the molecular formula C18H23ClO4 and a molecular weight of 338.83 g/mol. Its IUPAC name is 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
PubChem CID91701260
Molecular FormulaC18H23ClO4
Molecular Weight338.83 g/mol
Exact Mass338.13
IUPAC Name4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Oc1ccccc1Cl
InChIInChI=1S/C18H23ClO4/c1-3-5-8-14(4-2)13-22-17(20)11-12-18(21)23-16-10-7-6-9-15(16)19/h6-7,9-12,14H,3-5,8,13H2,1-2H3/b12-11+
InChIKeyOSCMBMNZFREGEI-VAWYXSNFSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,3-dichlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91734307
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;1,2-dichlorobenzene
CID 67686577
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-phenylmercury
CID 16684197
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate (CID 91701260) is 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate is CCCCC(CC)COC(=O)/C=C/C(=O)Oc1ccccc1Cl.
What is the InChIKey of 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
The InChIKey is OSCMBMNZFREGEI-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H23ClO4/c1-3-5-8-14(4-2)13-22-17(20)11-12-18(21)23-16-10-7-6-9-15(16)19/h6-7,9-12,14H,3-5,8,13H2,1-2H3/b12-11+.
What are the key properties of 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate?
4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate has a molecular weight of 338.83 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-chlorophenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 91701260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).