[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid

C30H38O5 — CID 143007296

IUPAC[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
SMILESCCCc1ccc(OCC[C@@H](C)Oc2ccc(CC)cc2C(O)c2ccccc2)cc1C.O=CO
InChIInChI=1S/C29H36O3.CH2O2/c1-5-10-24-14-15-26(19-21(24)3)31-18-17-22(4)32-28-16-13-23(6-2)20-27(28)29(30)25-11-8-7-9-12-25;2-1-3/h7-9,11-16,19-20,22,29-30H,5-6,10,17-18H2,1-4H3;1H,(H,2,3)/t22-,29?;/m1./s1
InChIKeySKTHQRPYNYATHU-SPOHAGFXSA-N
MW478.63 g/mol
LogP6.53
Rot. Bonds11

About [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid

[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid (PubChem CID 143007296) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid.

Molecular Properties

Compound Name[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
PubChem CID143007296
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
SMILESCCCc1ccc(OCC[C@@H](C)Oc2ccc(CC)cc2C(O)c2ccccc2)cc1C.O=CO
InChIInChI=1S/C29H36O3.CH2O2/c1-5-10-24-14-15-26(19-21(24)3)31-18-17-22(4)32-28-16-13-23(6-2)20-27(28)29(30)25-11-8-7-9-12-25;2-1-3/h7-9,11-16,19-20,22,29-30H,5-6,10,17-18H2,1-4H3;1H,(H,2,3)/t22-,29?;/m1./s1
InChIKeySKTHQRPYNYATHU-SPOHAGFXSA-N
XLogP6.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
[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-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
methyl 3-[4-[4-(4-ethylphenoxy)butan-2-yloxy]-2-methylphenyl]propanoate
CID 143007390
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58753769
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
CID 58753754
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid?
The IUPAC name of [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid (CID 143007296) is [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid.
What is the SMILES notation for [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid?
The canonical SMILES for [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid is CCCc1ccc(OCC[C@@H](C)Oc2ccc(CC)cc2C(O)c2ccccc2)cc1C.O=CO.
What is the InChIKey of [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid?
The InChIKey is SKTHQRPYNYATHU-SPOHAGFXSA-N. The full InChI is InChI=1S/C29H36O3.CH2O2/c1-5-10-24-14-15-26(19-21(24)3)31-18-17-22(4)32-28-16-13-23(6-2)20-27(28)29(30)25-11-8-7-9-12-25;2-1-3/h7-9,11-16,19-20,22,29-30H,5-6,10,17-18H2,1-4H3;1H,(H,2,3)/t22-,29?;/m1./s1.
What are the key properties of [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid?
[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid has a molecular weight of 478.63 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid is sourced from PubChem (CID 143007296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).