2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid

C35H42O4 — CID 175656911

IUPAC2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CCCC)O[C@H]1c1c(C)cc(C)c(C)c1OCC(=O)O
InChIInChI=1S/C35H42O4/c1-7-8-14-31-30(28-17-15-27(16-18-28)26-12-10-9-11-13-26)20-29(22(2)3)35(39-31)33-24(5)19-23(4)25(6)34(33)38-21-32(36)37/h9-13,15-19,29-31,35H,2,7-8,14,20-21H2,1,3-6H3,(H,36,37)/t29-,30-,31+,35+/m0/s1
InChIKeyMVSHGSXDNPCYPZ-KVOHOPFUSA-N
MW526.72 g/mol
LogP8.74
Rot. Bonds10

About 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid

2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid (PubChem CID 175656911) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
PubChem CID175656911
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
SMILESC=C(C)[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CCCC)O[C@H]1c1c(C)cc(C)c(C)c1OCC(=O)O
InChIInChI=1S/C35H42O4/c1-7-8-14-31-30(28-17-15-27(16-18-28)26-12-10-9-11-13-26)20-29(22(2)3)35(39-31)33-24(5)19-23(4)25(6)34(33)38-21-32(36)37/h9-13,15-19,29-31,35H,2,7-8,14,20-21H2,1,3-6H3,(H,36,37)/t29-,30-,31+,35+/m0/s1
InChIKeyMVSHGSXDNPCYPZ-KVOHOPFUSA-N
XLogP8.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(2,3,5-trimethylphenoxy)phenoxy]acetic acid
CID 175656816
2-[2-[(2R,3S,5S,6R)-6-benzyl-5-(3-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid
CID 175657586
2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-(3,5-dimethylphenoxy)phenoxy]acetic acid
CID 175657158
2-[2-[(2R,3S,5S,6R)-5-[5-[benzyl(methyl)sulfamoyl]-2-methoxyphenyl]-6-butyl-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-phenylphenoxy]acetic acid
CID 175656705
2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-3-prop-1-en-2-yl-6-propyloxan-2-yl]-6-fluorophenoxy]acetic acid
CID 155988991
2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155989012
2-[2-[(2S,3R,5R,6S)-5-(4-chlorophenyl)-6-(2-cyclopentylethyl)-3-prop-1-en-2-yloxan-2-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
CID 175659086
2-[4-(4-chlorophenoxy)-2-[(2R,3S,5S,6R)-6-(2-methylpropyl)-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175656171
2-[2-[(2S,3R,5R,6S)-6-ethyl-5-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
CID 175656887
2-[6-bromo-3-fluoro-2-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155988930
2-[4-(4-chloro-3,5-dimethylphenoxy)-2-[(2R,3S,5S,6R)-6-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-5-(4-chlorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 175655428
2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
CID 155988925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid (CID 175656911) is 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid is C=C(C)[C@@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H](CCCC)O[C@H]1c1c(C)cc(C)c(C)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid?
The InChIKey is MVSHGSXDNPCYPZ-KVOHOPFUSA-N. The full InChI is InChI=1S/C35H42O4/c1-7-8-14-31-30(28-17-15-27(16-18-28)26-12-10-9-11-13-26)20-29(22(2)3)35(39-31)33-24(5)19-23(4)25(6)34(33)38-21-32(36)37/h9-13,15-19,29-31,35H,2,7-8,14,20-21H2,1,3-6H3,(H,36,37)/t29-,30-,31+,35+/m0/s1.
What are the key properties of 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid?
2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid has a molecular weight of 526.72 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3S,5S,6R)-6-butyl-5-(4-phenylphenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5,6-trimethylphenoxy]acetic acid is sourced from PubChem (CID 175656911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).