4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid

C31H27Cl3FNO4 — CID 123438053

IUPAC4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2C2C=C(C=C)C(C(=O)O)=C(F)C2)c(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C31H27Cl3FNO4/c1-2-15-10-17(11-26(35)27(15)31(38)39)20-13-21(20)19-9-8-18(12-25(19)34)40-14-22(30(37)16-6-7-16)29(36)28-23(32)4-3-5-24(28)33/h2-5,8-10,12,16-17,20-22,36H,1,6-7,11,13-14H2,(H,38,39)/b36-29+
InChIKeyHUWAJWISEIWDLZ-ZONNCAFXSA-N
MW602.92 g/mol
LogP8.23
Rot. Bonds11

About 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid

4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 123438053) has the molecular formula C31H27Cl3FNO4 and a molecular weight of 602.92 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID123438053
Molecular FormulaC31H27Cl3FNO4
Molecular Weight602.92 g/mol
Exact Mass601.10
IUPAC Name4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2C2C=C(C=C)C(C(=O)O)=C(F)C2)c(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C31H27Cl3FNO4/c1-2-15-10-17(11-26(35)27(15)31(38)39)20-13-21(20)19-9-8-18(12-25(19)34)40-14-22(30(37)16-6-7-16)29(36)28-23(32)4-3-5-24(28)33/h2-5,8-10,12,16-17,20-22,36H,1,6-7,11,13-14H2,(H,38,39)/b36-29+
InChIKeyHUWAJWISEIWDLZ-ZONNCAFXSA-N
XLogP8.23
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.92
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid (CID 123438053) is 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid is [H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2C2C=C(C=C)C(C(=O)O)=C(F)C2)c(Cl)c1)C(=O)C1CC1.
What is the InChIKey of 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HUWAJWISEIWDLZ-ZONNCAFXSA-N. The full InChI is InChI=1S/C31H27Cl3FNO4/c1-2-15-10-17(11-26(35)27(15)31(38)39)20-13-21(20)19-9-8-18(12-25(19)34)40-14-22(30(37)16-6-7-16)29(36)28-23(32)4-3-5-24(28)33/h2-5,8-10,12,16-17,20-22,36H,1,6-7,11,13-14H2,(H,38,39)/b36-29+.
What are the key properties of 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid?
4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 602.92 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-6-ethenyl-2-fluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 123438053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).