3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid

C31H31FN2O5 — CID 10369721

IUPAC3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
SMILESN#Cc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4cccc(F)c4)CCOCC3)c2)c1
InChIInChI=1S/C31H31FN2O5/c32-26-5-1-3-22(17-26)11-12-31(13-15-38-16-14-31)34-30(37)28-19-24(7-8-25(28)9-10-29(35)36)21-39-27-6-2-4-23(18-27)20-33/h1-8,17-19H,9-16,21H2,(H,34,37)(H,35,36)
InChIKeyFMOSANDAYGQGRT-UHFFFAOYSA-N
MW530.60 g/mol
LogP5.21
Rot. Bonds11

About 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid

3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid (PubChem CID 10369721) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
PubChem CID10369721
Molecular FormulaC31H31FN2O5
Molecular Weight530.60 g/mol
Exact Mass530.22
IUPAC Name3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
SMILESN#Cc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4cccc(F)c4)CCOCC3)c2)c1
InChIInChI=1S/C31H31FN2O5/c32-26-5-1-3-22(17-26)11-12-31(13-15-38-16-14-31)34-30(37)28-19-24(7-8-25(28)9-10-29(35)36)21-39-27-6-2-4-23(18-27)20-33/h1-8,17-19H,9-16,21H2,(H,34,37)(H,35,36)
InChIKeyFMOSANDAYGQGRT-UHFFFAOYSA-N
XLogP5.21
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]-4-[(3-methylindol-1-yl)methyl]phenyl]propanoic acid
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3-[4-[(2,5-dichlorophenoxy)methyl]-2-[(4-phenyloxan-4-yl)carbamoyl]phenyl]propanoic acid
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3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid
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3-[2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]-4-phenoxyphenyl]propanoic acid
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5-[(3-cyanophenoxy)methyl]-N-[1-(3,5-dimethylphenyl)propyl]-2-propylbenzamide
CID 142214210
3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 23016936
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid (CID 10369721) is 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid is N#Cc1cccc(OCc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4cccc(F)c4)CCOCC3)c2)c1.
What is the InChIKey of 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The InChIKey is FMOSANDAYGQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O5/c32-26-5-1-3-22(17-26)11-12-31(13-15-38-16-14-31)34-30(37)28-19-24(7-8-25(28)9-10-29(35)36)21-39-27-6-2-4-23(18-27)20-33/h1-8,17-19H,9-16,21H2,(H,34,37)(H,35,36).
What are the key properties of 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid has a molecular weight of 530.60 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenoxy)methyl]-2-[[4-[2-(3-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10369721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).