4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid

C34H28ClFN2O5 — CID 135979860

IUPAC4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC(/C=C/c2cc(F)ccc2OCc2ccccc2Cl)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C34H28ClFN2O5/c35-30-4-2-1-3-28(30)21-42-31-18-17-29(36)20-27(31)16-11-23(19-24-9-14-26(15-10-24)33(39)40)6-5-22-7-12-25(13-8-22)32-37-34(41)43-38-32/h1-4,7-18,20,23H,5-6,19,21H2,(H,39,40)(H,37,38,41)/b16-11+
InChIKeySPTREQDXJWFNNL-LFIBNONCSA-N
MW599.06 g/mol
LogP7.60
Rot. Bonds12

About 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid

4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid (PubChem CID 135979860) has the molecular formula C34H28ClFN2O5 and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
PubChem CID135979860
Molecular FormulaC34H28ClFN2O5
Molecular Weight599.06 g/mol
Exact Mass598.17
IUPAC Name4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC(/C=C/c2cc(F)ccc2OCc2ccccc2Cl)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIInChI=1S/C34H28ClFN2O5/c35-30-4-2-1-3-28(30)21-42-31-18-17-29(36)20-27(31)16-11-23(19-24-9-14-26(15-10-24)33(39)40)6-5-22-7-12-25(13-8-22)32-37-34(41)43-38-32/h1-4,7-18,20,23H,5-6,19,21H2,(H,39,40)(H,37,38,41)/b16-11+
InChIKeySPTREQDXJWFNNL-LFIBNONCSA-N
XLogP7.60
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.06
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid with MolForge

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Related Compounds

4-[(E)-4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid
CID 135979863
4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid
CID 135979875
4-[(E,2R)-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]-4-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]but-3-enyl]benzoic acid
CID 135446419
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-(5-fluoro-2-methoxyphenyl)pent-4-enyl]benzoic acid
CID 143443943
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
methyl 4-[5-[5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 68660697
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437415
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437432
methyl 4-[(E)-2-[2-(4-cyanophenyl)ethyl]-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoate
CID 59180536

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid (CID 135979860) is 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid is O=C(O)c1ccc(CC(/C=C/c2cc(F)ccc2OCc2ccccc2Cl)CCc2ccc(-c3noc(=O)[nH]3)cc2)cc1.
What is the InChIKey of 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
The InChIKey is SPTREQDXJWFNNL-LFIBNONCSA-N. The full InChI is InChI=1S/C34H28ClFN2O5/c35-30-4-2-1-3-28(30)21-42-31-18-17-29(36)20-27(31)16-11-23(19-24-9-14-26(15-10-24)33(39)40)6-5-22-7-12-25(13-8-22)32-37-34(41)43-38-32/h1-4,7-18,20,23H,5-6,19,21H2,(H,39,40)(H,37,38,41)/b16-11+.
What are the key properties of 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid?
4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid has a molecular weight of 599.06 g/mol, XLogP of 7.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-2-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]but-3-enyl]benzoic acid is sourced from PubChem (CID 135979860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).