2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate

C31H36O5 — CID 145122174

IUPAC2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(C)ccc1-c1ccc(-c2ccc(CCC(CO)CO)cc2C)cc1
InChIInChI=1S/C31H36O5/c1-21(2)31(34)36-16-15-35-30-17-22(3)5-13-29(30)27-11-9-26(10-12-27)28-14-8-24(18-23(28)4)6-7-25(19-32)20-33/h5,8-14,17-18,25,32-33H,1,6-7,15-16,19-20H2,2-4H3
InChIKeyVNFZZDGRBRFDIG-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.67
Rot. Bonds12

About 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate

2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 145122174) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID145122174
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(C)ccc1-c1ccc(-c2ccc(CCC(CO)CO)cc2C)cc1
InChIInChI=1S/C31H36O5/c1-21(2)31(34)36-16-15-35-30-17-22(3)5-13-29(30)27-11-9-26(10-12-27)28-14-8-24(18-23(28)4)6-7-25(19-32)20-33/h5,8-14,17-18,25,32-33H,1,6-7,15-16,19-20H2,2-4H3
InChIKeyVNFZZDGRBRFDIG-UHFFFAOYSA-N
XLogP5.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 134200446
2-[4-[4-[2-(2-methoxyethoxy)-4-methylphenyl]phenyl]-3-methylphenyl]ethanol
CID 145122060
3-[5-[4-(4-ethylphenyl)-2-methylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[4-hydroxy-3-(hydroxymethyl)butoxy]-5-(2-methyl-4-phenylphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 161159564
3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
CID 145006977
2-[2-(2-hydroxyethoxy)-5-(4-methylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200412
2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
2-[5-(2-hydroxyethoxy)-2-(2-methyl-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200743
2-[2-(2-hydroxyethyl)-5-(2-methyl-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200563
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
[5-[4-hydroxy-3-(hydroxymethyl)butyl]-2-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl prop-2-enoate
CID 145122789
2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200656
2-[2-[4-[2-fluoro-4-[2-(4-methylphenyl)ethyl]phenyl]-3-methylphenyl]ethyl]propane-1,3-diol
CID 130320969

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate (CID 145122174) is 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(C)ccc1-c1ccc(-c2ccc(CCC(CO)CO)cc2C)cc1.
What is the InChIKey of 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is VNFZZDGRBRFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O5/c1-21(2)31(34)36-16-15-35-30-17-22(3)5-13-29(30)27-11-9-26(10-12-27)28-14-8-24(18-23(28)4)6-7-25(19-32)20-33/h5,8-14,17-18,25,32-33H,1,6-7,15-16,19-20H2,2-4H3.
What are the key properties of 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate?
2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 488.62 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[4-hydroxy-3-(hydroxymethyl)butyl]-2-methylphenyl]phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).