(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate

C16H12ClF5O3 — CID 87414816

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC1=C(Cl)C=C(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C16H12ClF5O3/c1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22/h5-6H,3-4H2,1-2H3
InChIKeyOJMDVDRHOIKBGG-UHFFFAOYSA-N
MW382.71 g/mol
LogP4.88
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate

(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 87414816) has the molecular formula C16H12ClF5O3 and a molecular weight of 382.71 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
PubChem CID87414816
Molecular FormulaC16H12ClF5O3
Molecular Weight382.71 g/mol
Exact Mass382.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC1=C(Cl)C=C(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C16H12ClF5O3/c1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22/h5-6H,3-4H2,1-2H3
InChIKeyOJMDVDRHOIKBGG-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate (CID 87414816) is (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate is CC(C)OC1=C(Cl)C=C(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is OJMDVDRHOIKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF5O3/c1-6(2)24-9-4-3-7(5-8(9)17)16(23)25-15-13(21)11(19)10(18)12(20)14(15)22/h5-6H,3-4H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 382.71 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-chloro-4-propan-2-yloxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 87414816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).