7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid

C26H27ClFN3O5 — CID 66961681

IUPAC7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
SMILESCOc1cc(C(C(N)=O)C(Cl)CCC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)O)ccc1F
InChIInChI=1S/C26H27ClFN3O5/c1-15-13-31(14-30-15)21-9-4-16(11-23(21)36-3)10-18(26(33)34)5-7-19(27)24(25(29)32)17-6-8-20(28)22(12-17)35-2/h4,6,8-14,19,24H,5,7H2,1-3H3,(H2,29,32)(H,33,34)
InChIKeyBILHRPBCTXTXEI-UHFFFAOYSA-N
MW515.97 g/mol
LogP4.46
Rot. Bonds11

About 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid

7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid (PubChem CID 66961681) has the molecular formula C26H27ClFN3O5 and a molecular weight of 515.97 g/mol. Its IUPAC name is 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
PubChem CID66961681
Molecular FormulaC26H27ClFN3O5
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Name7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid
SMILESCOc1cc(C(C(N)=O)C(Cl)CCC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)O)ccc1F
InChIInChI=1S/C26H27ClFN3O5/c1-15-13-31(14-30-15)21-9-4-16(11-23(21)36-3)10-18(26(33)34)5-7-19(27)24(25(29)32)17-6-8-20(28)22(12-17)35-2/h4,6,8-14,19,24H,5,7H2,1-3H3,(H2,29,32)(H,33,34)
InChIKeyBILHRPBCTXTXEI-UHFFFAOYSA-N
XLogP4.46
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510
2-[(1S)-4-chloro-1-(3,4,5-trifluorophenyl)butyl]-5-[(Z)-1-fluoro-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,3,4-oxadiazole
CID 89406529
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
5-chloro-N-[2-(2-fluorophenyl)propan-2-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
CID 66961093
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-[2-methyl-1-(4-morpholin-4-ylphenyl)propyl]pentanamide
CID 69477811
5-chloro-2-(4-chlorophenyl)-N'-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]pentanehydrazide
CID 77220303
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
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

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid?
The IUPAC name of 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid (CID 66961681) is 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid.
What is the SMILES notation for 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid?
The canonical SMILES for 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid is COc1cc(C(C(N)=O)C(Cl)CCC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)O)ccc1F.
What is the InChIKey of 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid?
The InChIKey is BILHRPBCTXTXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5/c1-15-13-31(14-30-15)21-9-4-16(11-23(21)36-3)10-18(26(33)34)5-7-19(27)24(25(29)32)17-6-8-20(28)22(12-17)35-2/h4,6,8-14,19,24H,5,7H2,1-3H3,(H2,29,32)(H,33,34).
What are the key properties of 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid?
7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid has a molecular weight of 515.97 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-chloro-6-(4-fluoro-3-methoxyphenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-oxoheptanoic acid is sourced from PubChem (CID 66961681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).