(2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol

C31H36ClN3O4 — CID 123497264

IUPAC(2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol
SMILESCCOCc1nc(-c2ccc(OC[C@@H](O)CN(CC)CC)cc2)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]1
InChIInChI=1S/C31H36ClN3O4/c1-4-35(5-2)19-25(36)20-38-26-13-7-22(8-14-26)30-31(34-29(33-30)21-37-6-3)23-9-15-27(16-10-23)39-28-17-11-24(32)12-18-28/h7-18,25,36H,4-6,19-21H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyFPZFSGYERLWCKV-VWLOTQADSA-N
MW550.10 g/mol
LogP6.81
Rot. Bonds14

About (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol

(2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol (PubChem CID 123497264) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol
PubChem CID123497264
Molecular FormulaC31H36ClN3O4
Molecular Weight550.10 g/mol
Exact Mass549.24
IUPAC Name(2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol
SMILESCCOCc1nc(-c2ccc(OC[C@@H](O)CN(CC)CC)cc2)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]1
InChIInChI=1S/C31H36ClN3O4/c1-4-35(5-2)19-25(36)20-38-26-13-7-22(8-14-26)30-31(34-29(33-30)21-37-6-3)23-9-15-27(16-10-23)39-28-17-11-24(32)12-18-28/h7-18,25,36H,4-6,19-21H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyFPZFSGYERLWCKV-VWLOTQADSA-N
XLogP6.81
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol (CID 123497264) is (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol is CCOCc1nc(-c2ccc(OC[C@@H](O)CN(CC)CC)cc2)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]1.
What is the InChIKey of (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?
The InChIKey is FPZFSGYERLWCKV-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-4-35(5-2)19-25(36)20-38-26-13-7-22(8-14-26)30-31(34-29(33-30)21-37-6-3)23-9-15-27(16-10-23)39-28-17-11-24(32)12-18-28/h7-18,25,36H,4-6,19-21H2,1-3H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol?
(2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol has a molecular weight of 550.10 g/mol, XLogP of 6.81, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[5-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)-1H-imidazol-4-yl]phenoxy]-3-(diethylamino)propan-2-ol is sourced from PubChem (CID 123497264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).