2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate

C27H32O6 — CID 175123215

IUPAC2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(C(C)(C)c2ccc(C=C(C)C(=O)OCCO)cc2)cc1)C(=O)OCCO
InChIInChI=1S/C27H32O6/c1-19(25(30)32-15-13-28)17-21-5-9-23(10-6-21)27(3,4)24-11-7-22(8-12-24)18-20(2)26(31)33-16-14-29/h5-12,17-18,28-29H,13-16H2,1-4H3
InChIKeyOAHAYFOFOJOORI-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.89
Rot. Bonds10

About 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate

2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate (PubChem CID 175123215) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate
PubChem CID175123215
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(C(C)(C)c2ccc(C=C(C)C(=O)OCCO)cc2)cc1)C(=O)OCCO
InChIInChI=1S/C27H32O6/c1-19(25(30)32-15-13-28)17-21-5-9-23(10-6-21)27(3,4)24-11-7-22(8-12-24)18-20(2)26(31)33-16-14-29/h5-12,17-18,28-29H,13-16H2,1-4H3
InChIKeyOAHAYFOFOJOORI-UHFFFAOYSA-N
XLogP3.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-phenylprop-2-enoate
CID 70124649
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-methylbut-2-enoic acid
CID 67801336
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
2-hydroxyethyl (5E)-2-methyl-6-phenylhexa-2,5-dienoate
CID 175223301
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
prop-2-enyl (E)-2-methyl-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 131745000
2-(2-hydroxyethoxy)ethanol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(2-methylprop-2-enoic acid)
CID 67847985

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate (CID 175123215) is 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate is CC(=Cc1ccc(C(C)(C)c2ccc(C=C(C)C(=O)OCCO)cc2)cc1)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
The InChIKey is OAHAYFOFOJOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-19(25(30)32-15-13-28)17-21-5-9-23(10-6-21)27(3,4)24-11-7-22(8-12-24)18-20(2)26(31)33-16-14-29/h5-12,17-18,28-29H,13-16H2,1-4H3.
What are the key properties of 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate?
2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 175123215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).