(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid

C25H29FO7 — CID 22404247

IUPAC(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCOc1c(OCCO)cc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C25H29FO7/c1-15(2)21-14-22(33-11-10-27)25(32-3)24(16-4-6-17(26)7-5-16)20(21)9-8-18(28)12-19(29)13-23(30)31/h4-9,14-15,18,27-28H,10-13H2,1-3H3,(H,30,31)/b9-8+
InChIKeyYXNMESDQGYPFEL-CMDGGOBGSA-N
MW460.50 g/mol
LogP3.80
Rot. Bonds12

About (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid

(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 22404247) has the molecular formula C25H29FO7 and a molecular weight of 460.50 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID22404247
Molecular FormulaC25H29FO7
Molecular Weight460.50 g/mol
Exact Mass460.19
IUPAC Name(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCOc1c(OCCO)cc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C25H29FO7/c1-15(2)21-14-22(33-11-10-27)25(32-3)24(16-4-6-17(26)7-5-16)20(21)9-8-18(28)12-19(29)13-23(30)31/h4-9,14-15,18,27-28H,10-13H2,1-3H3,(H,30,31)/b9-8+
InChIKeyYXNMESDQGYPFEL-CMDGGOBGSA-N
XLogP3.80
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404331
3-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54555875
6-[(E)-2-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 22404277
(E)-7-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-4-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 22404283
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67901119
2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
CID 23352384
7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67808580
3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 23352439
7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334
7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67920775
7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 57205646
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid (CID 22404247) is (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid is COc1c(OCCO)cc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is YXNMESDQGYPFEL-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H29FO7/c1-15(2)21-14-22(33-11-10-27)25(32-3)24(16-4-6-17(26)7-5-16)20(21)9-8-18(28)12-19(29)13-23(30)31/h4-9,14-15,18,27-28H,10-13H2,1-3H3,(H,30,31)/b9-8+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 460.50 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4-fluorophenyl)-4-(2-hydroxyethoxy)-3-methoxy-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 22404247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).