[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate

C19H14Cl2O5 — CID 70538691

IUPAC[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(OC(=O)C=C)C=CC(C(=O)c2ccccc2Cl)=C(Cl)C1
InChIInChI=1S/C19H14Cl2O5/c1-3-16(22)25-19(26-17(23)4-2)10-9-13(15(21)11-19)18(24)12-7-5-6-8-14(12)20/h3-10H,1-2,11H2
InChIKeyZTEUVBJWINHUTD-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.13
Rot. Bonds6

About [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate

[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 70538691) has the molecular formula C19H14Cl2O5 and a molecular weight of 393.22 g/mol. Its IUPAC name is [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID70538691
Molecular FormulaC19H14Cl2O5
Molecular Weight393.22 g/mol
Exact Mass392.02
IUPAC Name[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(OC(=O)C=C)C=CC(C(=O)c2ccccc2Cl)=C(Cl)C1
InChIInChI=1S/C19H14Cl2O5/c1-3-16(22)25-19(26-17(23)4-2)10-9-13(15(21)11-19)18(24)12-7-5-6-8-14(12)20/h3-10H,1-2,11H2
InChIKeyZTEUVBJWINHUTD-UHFFFAOYSA-N
XLogP4.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 70538691) is [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate is C=CC(=O)OC1(OC(=O)C=C)C=CC(C(=O)c2ccccc2Cl)=C(Cl)C1.
What is the InChIKey of [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is ZTEUVBJWINHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O5/c1-3-16(22)25-19(26-17(23)4-2)10-9-13(15(21)11-19)18(24)12-7-5-6-8-14(12)20/h3-10H,1-2,11H2.
What are the key properties of [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate?
[5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate has a molecular weight of 393.22 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(2-chlorobenzoyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 70538691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).