3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid

C30H35NO5 — CID 87922701

IUPAC3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=NOC)c2ccccc2)c1
InChIInChI=1S/C30H35NO5/c1-5-23-11-15-28(27(20-23)30(31-34-4)25-9-7-6-8-10-25)36-22(3)17-18-35-26-14-12-24(21(2)19-26)13-16-29(32)33/h6-12,14-15,19-20,22H,5,13,16-18H2,1-4H3,(H,32,33)/t22-/m1/s1
InChIKeyFOHOYQFJHBMCTN-JOCHJYFZSA-N
MW489.61 g/mol
LogP6.21
Rot. Bonds13

About 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 87922701) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID87922701
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=NOC)c2ccccc2)c1
InChIInChI=1S/C30H35NO5/c1-5-23-11-15-28(27(20-23)30(31-34-4)25-9-7-6-8-10-25)36-22(3)17-18-35-26-14-12-24(21(2)19-26)13-16-29(32)33/h6-12,14-15,19-20,22H,5,13,16-18H2,1-4H3,(H,32,33)/t22-/m1/s1
InChIKeyFOHOYQFJHBMCTN-JOCHJYFZSA-N
XLogP6.21
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[4-[(3R)-3-(3-benzoylnaphthalen-2-yl)oxybutoxy]-2-methylphenyl]propanoic acid
CID 58753628
3-[4-[(3R)-3-(2-benzoyl-4,5-dichlorophenoxy)butoxy]-2-methylphenyl]propanoic acid
CID 58753703
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
3-[4-[1-(2-benzoyl-4-ethylphenoxy)pentan-2-yloxy]-2-methylphenyl]propanoic acid
CID 91271731
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
CID 143007296

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid (CID 87922701) is 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=NOC)c2ccccc2)c1.
What is the InChIKey of 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is FOHOYQFJHBMCTN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H35NO5/c1-5-23-11-15-28(27(20-23)30(31-34-4)25-9-7-6-8-10-25)36-22(3)17-18-35-26-14-12-24(21(2)19-26)13-16-29(32)33/h6-12,14-15,19-20,22H,5,13,16-18H2,1-4H3,(H,32,33)/t22-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 87922701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).