propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate

C24H29ClO4 — CID 66704312

IUPACpropan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC1C(C)=C(C(=O)OC(C)C)C(C)=C(C)C1(C)C=CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClO4/c1-14(2)29-23(27)21-15(3)17(5)24(6,22(28-7)16(21)4)13-12-20(26)18-8-10-19(25)11-9-18/h8-14,22H,1-7H3
InChIKeyQURPEPLZXMFFSJ-UHFFFAOYSA-N
MW416.95 g/mol
LogP5.72
Rot. Bonds6

About propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate

propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 66704312) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
PubChem CID66704312
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
IUPAC Namepropan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC1C(C)=C(C(=O)OC(C)C)C(C)=C(C)C1(C)C=CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClO4/c1-14(2)29-23(27)21-15(3)17(5)24(6,22(28-7)16(21)4)13-12-20(26)18-8-10-19(25)11-9-18/h8-14,22H,1-7H3
InChIKeyQURPEPLZXMFFSJ-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-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 propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate (CID 66704312) is propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate is COC1C(C)=C(C(=O)OC(C)C)C(C)=C(C)C1(C)C=CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is QURPEPLZXMFFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO4/c1-14(2)29-23(27)21-15(3)17(5)24(6,22(28-7)16(21)4)13-12-20(26)18-8-10-19(25)11-9-18/h8-14,22H,1-7H3.
What are the key properties of propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate?
propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 416.95 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-3-methoxy-2,4,5,6-tetramethylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 66704312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).