ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid

C30H38O4S — CID 143007387

IUPACethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
SMILESCC.Cc1cc(SCCCOc2ccc(C(C)C)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H32O4S.C2H6/c1-20(2)23-11-14-26(27(19-23)32-24-8-5-4-6-9-24)31-16-7-17-33-25-13-10-22(21(3)18-25)12-15-28(29)30;1-2/h4-6,8-11,13-14,18-20H,7,12,15-17H2,1-3H3,(H,29,30);1-2H3
InChIKeyUZQSSOFUURDSLW-UHFFFAOYSA-N
MW494.70 g/mol
LogP8.52
Rot. Bonds12

About ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid

ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid (PubChem CID 143007387) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Nameethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
PubChem CID143007387
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Nameethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
SMILESCC.Cc1cc(SCCCOc2ccc(C(C)C)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H32O4S.C2H6/c1-20(2)23-11-14-26(27(19-23)32-24-8-5-4-6-9-24)31-16-7-17-33-25-13-10-22(21(3)18-25)12-15-28(29)30;1-2/h4-6,8-11,13-14,18-20H,7,12,15-17H2,1-3H3,(H,29,30);1-2H3
InChIKeyUZQSSOFUURDSLW-UHFFFAOYSA-N
XLogP8.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
CID 58753691
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
CID 143007439
4-(4-hydroxy-2-phenoxyphenoxy)butanoic acid
CID 66972127
3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
CID 20989531
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643
1-phenoxy-4-propan-2-yl-2-(trifluoromethoxy)benzene
CID 154974875
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid?
The IUPAC name of ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid (CID 143007387) is ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid is CC.Cc1cc(SCCCOc2ccc(C(C)C)cc2Oc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid?
The InChIKey is UZQSSOFUURDSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4S.C2H6/c1-20(2)23-11-14-26(27(19-23)32-24-8-5-4-6-9-24)31-16-7-17-33-25-13-10-22(21(3)18-25)12-15-28(29)30;1-2/h4-6,8-11,13-14,18-20H,7,12,15-17H2,1-3H3,(H,29,30);1-2H3.
What are the key properties of ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid?
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid has a molecular weight of 494.70 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 143007387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).