5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid

C27H25FO5 — CID 175386257

IUPAC5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid
SMILESCOc1ccc(C=CC(=O)c2ccccc2-c2cccc(F)c2)cc1OCCCCC(=O)O
InChIInChI=1S/C27H25FO5/c1-32-25-15-13-19(17-26(25)33-16-5-4-11-27(30)31)12-14-24(29)23-10-3-2-9-22(23)20-7-6-8-21(28)18-20/h2-3,6-10,12-15,17-18H,4-5,11,16H2,1H3,(H,30,31)
InChIKeyAWKJAWNOZJWFFI-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.03
Rot. Bonds11

About 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid

5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid (PubChem CID 175386257) has the molecular formula C27H25FO5 and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid
PubChem CID175386257
Molecular FormulaC27H25FO5
Molecular Weight448.49 g/mol
Exact Mass448.17
IUPAC Name5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid
SMILESCOc1ccc(C=CC(=O)c2ccccc2-c2cccc(F)c2)cc1OCCCCC(=O)O
InChIInChI=1S/C27H25FO5/c1-32-25-15-13-19(17-26(25)33-16-5-4-11-27(30)31)12-14-24(29)23-10-3-2-9-22(23)20-7-6-8-21(28)18-20/h2-3,6-10,12-15,17-18H,4-5,11,16H2,1H3,(H,30,31)
InChIKeyAWKJAWNOZJWFFI-UHFFFAOYSA-N
XLogP6.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(E)-3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenyl]prop-2-enoic acid
CID 175386255
(E)-1-[2-(3-fluorophenyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118725316
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
5-[2-(3-fluorophenyl)phenyl]-5-oxopentanoic acid
CID 19036881
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate
CID 20998447
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid?
The IUPAC name of 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid (CID 175386257) is 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid.
What is the SMILES notation for 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid?
The canonical SMILES for 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid is COc1ccc(C=CC(=O)c2ccccc2-c2cccc(F)c2)cc1OCCCCC(=O)O.
What is the InChIKey of 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid?
The InChIKey is AWKJAWNOZJWFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO5/c1-32-25-15-13-19(17-26(25)33-16-5-4-11-27(30)31)12-14-24(29)23-10-3-2-9-22(23)20-7-6-8-21(28)18-20/h2-3,6-10,12-15,17-18H,4-5,11,16H2,1H3,(H,30,31).
What are the key properties of 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid?
5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid has a molecular weight of 448.49 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[2-(3-fluorophenyl)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentanoic acid is sourced from PubChem (CID 175386257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).