[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one

C39H42O4 — CID 159509020

IUPAC[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(Cc2ccccc2)cc1.C=C(C)C(=O)OCC(O)CCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H24O3.C18H18O/c1-16(2)21(23)24-15-20(22)13-12-17-8-10-19(11-9-17)14-18-6-4-3-5-7-18;1-14(2)18(19)13-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-11,20,22H,1,12-15H2,2H3;3-11H,1,12-13H2,2H3
InChIKeyMAJDZUNTKPNTED-UHFFFAOYSA-N
MW574.76 g/mol
LogP7.66
Rot. Bonds13

About [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one

[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one (PubChem CID 159509020) has the molecular formula C39H42O4 and a molecular weight of 574.76 g/mol. Its IUPAC name is [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one
PubChem CID159509020
Molecular FormulaC39H42O4
Molecular Weight574.76 g/mol
Exact Mass574.31
IUPAC Name[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(Cc2ccccc2)cc1.C=C(C)C(=O)OCC(O)CCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H24O3.C18H18O/c1-16(2)21(23)24-15-20(22)13-12-17-8-10-19(11-9-17)14-18-6-4-3-5-7-18;1-14(2)18(19)13-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-11,20,22H,1,12-15H2,2H3;3-11H,1,12-13H2,2H3
InChIKeyMAJDZUNTKPNTED-UHFFFAOYSA-N
XLogP7.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-4-phenylbutyl) carbamate
CID 67337427
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 154273531
[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118031046
[3-(4-benzoyl-3-hydroxyphenyl)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 22102020
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
CID 174989633
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
(2-benzylsulfanyl-2-chloroethyl) 2-methylprop-2-enoate
CID 139711594

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one?
The IUPAC name of [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one (CID 159509020) is [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccc(Cc2ccccc2)cc1.C=C(C)C(=O)OCC(O)CCc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one?
The InChIKey is MAJDZUNTKPNTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3.C18H18O/c1-16(2)21(23)24-15-20(22)13-12-17-8-10-19(11-9-17)14-18-6-4-3-5-7-18;1-14(2)18(19)13-17-10-8-16(9-11-17)12-15-6-4-3-5-7-15/h3-11,20,22H,1,12-15H2,2H3;3-11H,1,12-13H2,2H3.
What are the key properties of [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one?
[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one has a molecular weight of 574.76 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 159509020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).