(2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate

C16H8Cl5O4P — CID 86661714

IUPAC(2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate
SMILESC/C(=C\C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccc(OP=O)cc1
InChIInChI=1S/C16H8Cl5O4P/c1-7(8-2-4-9(5-3-8)25-26-23)6-10(22)24-16-14(20)12(18)11(17)13(19)15(16)21/h2-6H,1H3/b7-6+
InChIKeyVBHSDCFOXLKIHF-VOTSOKGWSA-N
MW472.48 g/mol
LogP7.55
Rot. Bonds5

About (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate

(2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate (PubChem CID 86661714) has the molecular formula C16H8Cl5O4P and a molecular weight of 472.48 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate
PubChem CID86661714
Molecular FormulaC16H8Cl5O4P
Molecular Weight472.48 g/mol
Exact Mass469.86
IUPAC Name(2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate
SMILESC/C(=C\C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccc(OP=O)cc1
InChIInChI=1S/C16H8Cl5O4P/c1-7(8-2-4-9(5-3-8)25-26-23)6-10(22)24-16-14(20)12(18)11(17)13(19)15(16)21/h2-6H,1H3/b7-6+
InChIKeyVBHSDCFOXLKIHF-VOTSOKGWSA-N
XLogP7.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
[4-(1-carboxyprop-1-en-2-yl)phenoxy]-oxophosphanium
CID 173012170
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
methyl (E)-3-phenylbut-2-enoate
CID 5354835
(2Z)-2-(4-chlorophenyl)-6-methylhepta-2,5-dien-4-one
CID 13153107
tert-butyl (E)-3-[4-(2-aminoethoxy)phenyl]but-2-enoate
CID 101142383
[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 91218564
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate?
The IUPAC name of (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate (CID 86661714) is (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate is C/C(=C\C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccc(OP=O)cc1.
What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate?
The InChIKey is VBHSDCFOXLKIHF-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H8Cl5O4P/c1-7(8-2-4-9(5-3-8)25-26-23)6-10(22)24-16-14(20)12(18)11(17)13(19)15(16)21/h2-6H,1H3/b7-6+.
What are the key properties of (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate?
(2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate has a molecular weight of 472.48 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentachlorophenyl) (E)-3-(4-phosphorosooxyphenyl)but-2-enoate is sourced from PubChem (CID 86661714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).