1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate

C34H31FNO3- — CID 90774200

IUPAC1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
SMILESCC(C([O-])=C1CC(Cc2ccccc2)CC1C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H32FNO3/c1-23(26-10-6-3-7-11-26)33(37)31-21-25(20-24-8-4-2-5-9-24)22-32(31)34(38)36-28-14-18-30(19-15-28)39-29-16-12-27(35)13-17-29/h2-19,23,25,32,37H,20-22H2,1H3,(H,36,38)/p-1
InChIKeyTZVJSLYVRRVBPJ-UHFFFAOYSA-M
MW520.62 g/mol
LogP7.24
Rot. Bonds8

About 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate

1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate (PubChem CID 90774200) has the molecular formula C34H31FNO3- and a molecular weight of 520.62 g/mol. Its IUPAC name is 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate.

Molecular Properties

Compound Name1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
PubChem CID90774200
Molecular FormulaC34H31FNO3-
Molecular Weight520.62 g/mol
Exact Mass520.23
IUPAC Name1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
SMILESCC(C([O-])=C1CC(Cc2ccccc2)CC1C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1
InChIInChI=1S/C34H32FNO3/c1-23(26-10-6-3-7-11-26)33(37)31-21-25(20-24-8-4-2-5-9-24)22-32(31)34(38)36-28-14-18-30(19-15-28)39-29-16-12-27(35)13-17-29/h2-19,23,25,32,37H,20-22H2,1H3,(H,36,38)/p-1
InChIKeyTZVJSLYVRRVBPJ-UHFFFAOYSA-M
XLogP7.24
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclobutyl]acetic acid
CID 166292476
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
(1S)-3-benzyl-N-[4-(4-fluorophenoxy)phenyl]-5-[2-(triazol-1-yl)acetyl]cycloheptane-1-carboxamide
CID 143978887
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
(2S,4R)-4-benzyl-N-[3-[4-(4-fluorophenoxy)phenyl]-3-methoxypropanoyl]pyrrolidine-2-carboxamide
CID 67375052
3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 10949261
4-benzyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 121318821
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
CID 91117988
(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
CID 143978882
(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide
CID 163716106

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate?
The IUPAC name of 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate (CID 90774200) is 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate.
What is the SMILES notation for 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate?
The canonical SMILES for 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate is CC(C([O-])=C1CC(Cc2ccccc2)CC1C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate?
The InChIKey is TZVJSLYVRRVBPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32FNO3/c1-23(26-10-6-3-7-11-26)33(37)31-21-25(20-24-8-4-2-5-9-24)22-32(31)34(38)36-28-14-18-30(19-15-28)39-29-16-12-27(35)13-17-29/h2-19,23,25,32,37H,20-22H2,1H3,(H,36,38)/p-1.
What are the key properties of 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate?
1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate has a molecular weight of 520.62 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate is sourced from PubChem (CID 90774200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).