4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid

C30H26Cl3NO4 — CID 123881023

IUPAC4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid
SMILES[H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2c2ccc(C(=O)O)c(C)c2)c(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C30H26Cl3NO4/c1-15-11-17(7-9-19(15)30(36)37)21-13-22(21)20-10-8-18(12-26(20)33)38-14-23(29(35)16-5-6-16)28(34)27-24(31)3-2-4-25(27)32/h2-4,7-12,16,21-23,34H,5-6,13-14H2,1H3,(H,36,37)/b34-28+
InChIKeyINDPJVSDBBBRTE-CDSHQWRTSA-N
MW570.90 g/mol
LogP7.97
Rot. Bonds10

About 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid

4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid (PubChem CID 123881023) has the molecular formula C30H26Cl3NO4 and a molecular weight of 570.90 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid
PubChem CID123881023
Molecular FormulaC30H26Cl3NO4
Molecular Weight570.90 g/mol
Exact Mass569.09
IUPAC Name4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid
SMILES[H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2c2ccc(C(=O)O)c(C)c2)c(Cl)c1)C(=O)C1CC1
InChIInChI=1S/C30H26Cl3NO4/c1-15-11-17(7-9-19(15)30(36)37)21-13-22(21)20-10-8-18(12-26(20)33)38-14-23(29(35)16-5-6-16)28(34)27-24(31)3-2-4-25(27)32/h2-4,7-12,16,21-23,34H,5-6,13-14H2,1H3,(H,36,37)/b34-28+
InChIKeyINDPJVSDBBBRTE-CDSHQWRTSA-N
XLogP7.97
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid (CID 123881023) is 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid is [H]/N=C(/c1c(Cl)cccc1Cl)C(COc1ccc(C2CC2c2ccc(C(=O)O)c(C)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]-2-methylbenzoic acid?
The InChIKey is INDPJVSDBBBRTE-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H26Cl3NO4/c1-15-11-17(7-9-19(15)30(36)37)21-13-22(21)20-10-8-18(12-26(20)33)38-14-23(29(35)16-5-6-16)28(34)27-24(31)3-2-4-25(27)32/h2-4,7-12,16,21-23,34H,5-6,13-14H2,1H3,(H,36,37)/b34-28+.
What are the key properties of 4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid?
4-[2-[2-chloro-4-[2-(cyclopropanecarbonyl)-3-(2,6-dichlorophenyl)-3-iminopropoxy]phenyl]cyclopropyl]-2-methylbenzoic acid has a molecular weight of 570.90 g/mol, XLogP of 7.97, 10 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]-2-methylbenzoic acid is sourced from PubChem (CID 123881023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).