(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate

C26H30ClN3O5 — CID 67067364

IUPAC(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
SMILESCOc1cc(C=C(CCCCl)C(=O)OCC(OC)(OC)c2ccncc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H30ClN3O5/c1-19-16-30(18-29-19)23-8-7-20(15-24(23)32-2)14-21(6-5-11-27)25(31)35-17-26(33-3,34-4)22-9-12-28-13-10-22/h7-10,12-16,18H,5-6,11,17H2,1-4H3
InChIKeyNJBZOAKYSFDUTJ-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.68
Rot. Bonds12

About (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate

(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate (PubChem CID 67067364) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate.

Molecular Properties

Compound Name(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
PubChem CID67067364
Molecular FormulaC26H30ClN3O5
Molecular Weight500.00 g/mol
Exact Mass499.19
IUPAC Name(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
SMILESCOc1cc(C=C(CCCCl)C(=O)OCC(OC)(OC)c2ccncc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H30ClN3O5/c1-19-16-30(18-29-19)23-8-7-20(15-24(23)32-2)14-21(6-5-11-27)25(31)35-17-26(33-3,34-4)22-9-12-28-13-10-22/h7-10,12-16,18H,5-6,11,17H2,1-4H3
InChIKeyNJBZOAKYSFDUTJ-UHFFFAOYSA-N
XLogP4.68
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 67067335
ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 66960251
(2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961735
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
CID 66960843
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811
7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
CID 66961681
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
The IUPAC name of (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate (CID 67067364) is (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate.
What is the SMILES notation for (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
The canonical SMILES for (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate is COc1cc(C=C(CCCCl)C(=O)OCC(OC)(OC)c2ccncc2)ccc1-n1cnc(C)c1.
What is the InChIKey of (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
The InChIKey is NJBZOAKYSFDUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c1-19-16-30(18-29-19)23-8-7-20(15-24(23)32-2)14-21(6-5-11-27)25(31)35-17-26(33-3,34-4)22-9-12-28-13-10-22/h7-10,12-16,18H,5-6,11,17H2,1-4H3.
What are the key properties of (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate has a molecular weight of 500.00 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate is sourced from PubChem (CID 67067364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).