[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate

C29H32O4 — CID 145122789

IUPAC[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(CCC(CO)CO)ccc1-c1ccc(-c2ccc(C)cc2)cc1C
InChIInChI=1S/C29H32O4/c1-4-29(32)33-19-26-16-22(7-8-23(17-30)18-31)9-13-28(26)27-14-12-25(15-21(27)3)24-10-5-20(2)6-11-24/h4-6,9-16,23,30-31H,1,7-8,17-19H2,2-3H3
InChIKeyBXNKYMSOFXPJEA-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.40
Rot. Bonds10

About [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate

[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate (PubChem CID 145122789) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate
PubChem CID145122789
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(CCC(CO)CO)ccc1-c1ccc(-c2ccc(C)cc2)cc1C
InChIInChI=1S/C29H32O4/c1-4-29(32)33-19-26-16-22(7-8-23(17-30)18-31)9-13-28(26)27-14-12-25(15-21(27)3)24-10-5-20(2)6-11-24/h4-6,9-16,23,30-31H,1,7-8,17-19H2,2-3H3
InChIKeyBXNKYMSOFXPJEA-UHFFFAOYSA-N
XLogP5.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
2-[5-[2-ethyl-4-[2-(4-methylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
CID 135141580
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 145122174
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate
CID 145122713
[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
CID 145309471
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
2-[5-[2-ethyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl prop-2-enoate
CID 135139312

Frequently Asked Questions

What is the IUPAC name of [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate (CID 145122789) is [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(CCC(CO)CO)ccc1-c1ccc(-c2ccc(C)cc2)cc1C.
What is the InChIKey of [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate?
The InChIKey is BXNKYMSOFXPJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-4-29(32)33-19-26-16-22(7-8-23(17-30)18-31)9-13-28(26)27-14-12-25(15-21(27)3)24-10-5-20(2)6-11-24/h4-6,9-16,23,30-31H,1,7-8,17-19H2,2-3H3.
What are the key properties of [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate?
[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 145122789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).