[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate

C21H16Cl4O4 — CID 91218564

IUPAC[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)c2c(Cl)c(Cl)c(OC(=O)C=C)c(Cl)c2Cl)cc1
InChIInChI=1S/C21H16Cl4O4/c1-5-13(26)28-12-9-7-11(8-10-12)21(3,4)15-16(22)18(24)20(19(25)17(15)23)29-14(27)6-2/h5-10H,1-2H2,3-4H3
InChIKeyYRKBNAVBJBBUHH-UHFFFAOYSA-N
MW474.17 g/mol
LogP6.81
Rot. Bonds6

About [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate

[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate (PubChem CID 91218564) has the molecular formula C21H16Cl4O4 and a molecular weight of 474.17 g/mol. Its IUPAC name is [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
PubChem CID91218564
Molecular FormulaC21H16Cl4O4
Molecular Weight474.17 g/mol
Exact Mass471.98
IUPAC Name[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)c2c(Cl)c(Cl)c(OC(=O)C=C)c(Cl)c2Cl)cc1
InChIInChI=1S/C21H16Cl4O4/c1-5-13(26)28-12-9-7-11(8-10-12)21(3,4)15-16(22)18(24)20(19(25)17(15)23)29-14(27)6-2/h5-10H,1-2H2,3-4H3
InChIKeyYRKBNAVBJBBUHH-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.17
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
(2,3,6-trichloro-4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 163406382
(4-hydroxyphenyl) prop-2-enoate;methoxymethane
CID 67882332
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123693959
(4-prop-2-enoyloxyphenyl) 3,3-difluorobutanoate
CID 58391865
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-4-[2-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]propan-2-yl]benzene
CID 142614427
4-methyl-4-[4-[2-[4-(2-methyl-3-oxopent-4-en-2-yl)oxyphenyl]propan-2-yl]phenoxy]pent-1-en-3-one
CID 141088835
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
1-O-[4-(2-methyl-3-prop-2-enoyloxybutan-2-yl)phenyl] 4-O-(4-prop-2-enoyloxyphenyl) benzene-1,4-dicarboxylate
CID 155628433

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate (CID 91218564) is [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(C)(C)c2c(Cl)c(Cl)c(OC(=O)C=C)c(Cl)c2Cl)cc1.
What is the InChIKey of [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?
The InChIKey is YRKBNAVBJBBUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4O4/c1-5-13(26)28-12-9-7-11(8-10-12)21(3,4)15-16(22)18(24)20(19(25)17(15)23)29-14(27)6-2/h5-10H,1-2H2,3-4H3.
What are the key properties of [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate?
[4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate has a molecular weight of 474.17 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,3,5,6-tetrachloro-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 91218564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).