sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid

C23H18Cl2N2NaO3+ — CID 162307369

IUPACsodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)cc1.[Na+]
InChIInChI=1S/C23H18Cl2N2O3.Na/c24-17-7-1-14(2-8-17)21-22(15-3-9-18(25)10-4-15)27-23(26-21)16-5-11-19(12-6-16)30-13-20(28)29;/h1-12,21-22H,13H2,(H,26,27)(H,28,29);/q;+1/t21-,22+;
InChIKeyDKCNHYFFIIMSEI-WHXBIKBMSA-N
MW464.30 g/mol
LogP2.29
Rot. Bonds6

About sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid

sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid (PubChem CID 162307369) has the molecular formula C23H18Cl2N2NaO3+ and a molecular weight of 464.30 g/mol. Its IUPAC name is sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Namesodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid
PubChem CID162307369
Molecular FormulaC23H18Cl2N2NaO3+
Molecular Weight464.30 g/mol
Exact Mass463.06
IUPAC Namesodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)cc1.[Na+]
InChIInChI=1S/C23H18Cl2N2O3.Na/c24-17-7-1-14(2-8-17)21-22(15-3-9-18(25)10-4-15)27-23(26-21)16-5-11-19(12-6-16)30-13-20(28)29;/h1-12,21-22H,13H2,(H,26,27)(H,28,29);/q;+1/t21-,22+;
InChIKeyDKCNHYFFIIMSEI-WHXBIKBMSA-N
XLogP2.29
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid?
The IUPAC name of sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid (CID 162307369) is sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid is O=C(O)COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid?
The InChIKey is DKCNHYFFIIMSEI-WHXBIKBMSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3.Na/c24-17-7-1-14(2-8-17)21-22(15-3-9-18(25)10-4-15)27-23(26-21)16-5-11-19(12-6-16)30-13-20(28)29;/h1-12,21-22H,13H2,(H,26,27)(H,28,29);/q;+1/t21-,22+;.
What are the key properties of sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid?
sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid has a molecular weight of 464.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-4,5-dihydro-1H-imidazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 162307369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).