2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate

C20H22O4 — CID 134200446

IUPAC2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(C)ccc1-c1ccc(CO)cc1
InChIInChI=1S/C20H22O4/c1-14(2)20(22)24-11-10-23-19-12-15(3)4-9-18(19)17-7-5-16(13-21)6-8-17/h4-9,12,21H,1,10-11,13H2,2-3H3
InChIKeyGKBLSIACDNADEI-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.65
Rot. Bonds7

About 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134200446) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134200446
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(C)ccc1-c1ccc(CO)cc1
InChIInChI=1S/C20H22O4/c1-14(2)20(22)24-11-10-23-19-12-15(3)4-9-18(19)17-7-5-16(13-21)6-8-17/h4-9,12,21H,1,10-11,13H2,2-3H3
InChIKeyGKBLSIACDNADEI-UHFFFAOYSA-N
XLogP3.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 145122174
[2-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 145122374
2-[2-(2-hydroxyethoxy)-5-(4-methylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200412
2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200656
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
2-[7-(2-ethyl-4-methylphenyl)-3-[4-(hydroxymethyl)phenyl]naphthalen-2-yl]ethyl 2-methylprop-2-enoate
CID 145121880
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 163298238
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193563
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-methylphenyl]methyl 2-methylprop-2-enoate
CID 134200295
2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
CID 134193756
2-[2-(hydroxymethyl)-5-(4-propylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193047
[2-[4-(hydroxymethyl)phenyl]-5-phenylphenyl] 2-methylprop-2-enoate
CID 134198380

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate (CID 134200446) is 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(C)ccc1-c1ccc(CO)cc1.
What is the InChIKey of 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is GKBLSIACDNADEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(2)20(22)24-11-10-23-19-12-15(3)4-9-18(19)17-7-5-16(13-21)6-8-17/h4-9,12,21H,1,10-11,13H2,2-3H3.
What are the key properties of 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).