[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate

C18H12Cl2O4S — CID 59739104

IUPAC[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)C=C
InChIInChI=1S/C18H12Cl2O4S/c1-3-17(21)23-13-7-5-11(19)9-15(13)25-16-10-12(20)6-8-14(16)24-18(22)4-2/h3-10H,1-2H2
InChIKeyIHRLLEAWAICEBN-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.33
Rot. Bonds6

About [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate

[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate (PubChem CID 59739104) has the molecular formula C18H12Cl2O4S and a molecular weight of 395.26 g/mol. Its IUPAC name is [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
PubChem CID59739104
Molecular FormulaC18H12Cl2O4S
Molecular Weight395.26 g/mol
Exact Mass393.98
IUPAC Name[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)C=C
InChIInChI=1S/C18H12Cl2O4S/c1-3-17(21)23-13-7-5-11(19)9-15(13)25-16-10-12(20)6-8-14(16)24-18(22)4-2/h3-10H,1-2H2
InChIKeyIHRLLEAWAICEBN-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-acetyl-5-chlorophenyl) prop-2-enoate
CID 174666775
[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate
CID 2774295
(7-chloro-3-hydroxy-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406551
(3-chlorophenyl) prop-2-enoate
CID 10241458
(4-bromo-2-fluorophenyl) prop-2-enoate
CID 174643250
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
(7-chloro-3-methyl-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406697
[2-(2,4-dichlorobenzoyl)phenyl] prop-2-enoate
CID 140539986
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[3,6-dichloro-9-(2-hydroxyethyl)carbazol-1-yl] prop-2-enoate
CID 69233288
(2-amino-6-chloro-4-methoxycarbonyloxynaphthalen-1-yl) prop-2-enoate
CID 163407082
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
The IUPAC name of [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate (CID 59739104) is [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate.
What is the SMILES notation for [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
The canonical SMILES for [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1OC(=O)C=C.
What is the InChIKey of [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
The InChIKey is IHRLLEAWAICEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O4S/c1-3-17(21)23-13-7-5-11(19)9-15(13)25-16-10-12(20)6-8-14(16)24-18(22)4-2/h3-10H,1-2H2.
What are the key properties of [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate?
[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate has a molecular weight of 395.26 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate is sourced from PubChem (CID 59739104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).