2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

C26H32O4 — CID 134200373

IUPAC2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCCCO3)cc2)ccc1CCCO
InChIInChI=1S/C26H32O4/c1-19(2)26(28)30-17-14-24-18-23(13-10-20(24)6-5-15-27)21-8-11-22(12-9-21)25-7-3-4-16-29-25/h8-13,18,25,27H,1,3-7,14-17H2,2H3
InChIKeyZEUCYAVJZOWVIO-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.18
Rot. Bonds9

About 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134200373) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134200373
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCCCO3)cc2)ccc1CCCO
InChIInChI=1S/C26H32O4/c1-19(2)26(28)30-17-14-24-18-23(13-10-20(24)6-5-15-27)21-8-11-22(12-9-21)25-7-3-4-16-29-25/h8-13,18,25,27H,1,3-7,14-17H2,2H3
InChIKeyZEUCYAVJZOWVIO-UHFFFAOYSA-N
XLogP5.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.18
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-[2-(3-hydroxypropyl)-5-(5-propyloxan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193059
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenoxy]ethyl prop-2-enoate
CID 134199553
3-[2-(3-hydroxypropyl)-5-(4-propylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134193029
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200701
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200914
2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]phenyl]ethyl prop-2-enoate
CID 145121993
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 134200373) is 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(C3CCCCO3)cc2)ccc1CCCO.
What is the InChIKey of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is ZEUCYAVJZOWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-19(2)26(28)30-17-14-24-18-23(13-10-20(24)6-5-15-27)21-8-11-22(12-9-21)25-7-3-4-16-29-25/h8-13,18,25,27H,1,3-7,14-17H2,2H3.
What are the key properties of 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 408.54 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)-5-[4-(oxan-2-yl)phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).