4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid

C30H26Cl3NO4 — CID 88974184

IUPAC4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid
SMILESCO/N=C(C(=C\C1CC1)\COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1)/c1c(Cl)cccc1Cl
InChIInChI=1S/C30H26Cl3NO4/c1-37-34-29(28-25(31)3-2-4-26(28)32)20(13-17-5-6-17)16-38-21-11-12-22(27(33)14-21)24-15-23(24)18-7-9-19(10-8-18)30(35)36/h2-4,7-14,17,23-24H,5-6,15-16H2,1H3,(H,35,36)/b20-13+,34-29+
InChIKeyJKGVZXFPLOOTGV-ZEGIYISESA-N
MW570.90 g/mol
LogP8.38
Rot. Bonds10

About 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid

4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 88974184) has the molecular formula C30H26Cl3NO4 and a molecular weight of 570.90 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid
PubChem CID88974184
Molecular FormulaC30H26Cl3NO4
Molecular Weight570.90 g/mol
Exact Mass569.09
IUPAC Name4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid
SMILESCO/N=C(C(=C\C1CC1)\COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1)/c1c(Cl)cccc1Cl
InChIInChI=1S/C30H26Cl3NO4/c1-37-34-29(28-25(31)3-2-4-26(28)32)20(13-17-5-6-17)16-38-21-11-12-22(27(33)14-21)24-15-23(24)18-7-9-19(10-8-18)30(35)36/h2-4,7-14,17,23-24H,5-6,15-16H2,1H3,(H,35,36)/b20-13+,34-29+
InChIKeyJKGVZXFPLOOTGV-ZEGIYISESA-N
XLogP8.38
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid?
The IUPAC name of 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid (CID 88974184) is 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid is CO/N=C(C(=C\C1CC1)\COc1ccc(C2CC2c2ccc(C(=O)O)cc2)c(Cl)c1)/c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid?
The InChIKey is JKGVZXFPLOOTGV-ZEGIYISESA-N. The full InChI is InChI=1S/C30H26Cl3NO4/c1-37-34-29(28-25(31)3-2-4-26(28)32)20(13-17-5-6-17)16-38-21-11-12-22(27(33)14-21)24-15-23(24)18-7-9-19(10-8-18)30(35)36/h2-4,7-14,17,23-24H,5-6,15-16H2,1H3,(H,35,36)/b20-13+,34-29+.
What are the key properties of 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid?
4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 570.90 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-[(Z)-3-cyclopropyl-2-[(E)-C-(2,6-dichlorophenyl)-N-methoxycarbonimidoyl]prop-2-enoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 88974184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).