2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate

C30H33FO4 — CID 134193563

IUPAC2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(CO)ccc1-c1ccc(-c2ccc(CCCCC)cc2)cc1F
InChIInChI=1S/C30H33FO4/c1-4-5-6-7-22-8-11-24(12-9-22)25-13-15-26(28(31)19-25)27-14-10-23(20-32)18-29(27)34-16-17-35-30(33)21(2)3/h8-15,18-19,32H,2,4-7,16-17,20H2,1,3H3
InChIKeyTXRJDSPNDQGHTF-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.88
Rot. Bonds12

About 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193563) has the molecular formula C30H33FO4 and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134193563
Molecular FormulaC30H33FO4
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC Name2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(CO)ccc1-c1ccc(-c2ccc(CCCCC)cc2)cc1F
InChIInChI=1S/C30H33FO4/c1-4-5-6-7-22-8-11-24(12-9-22)25-13-15-26(28(31)19-25)27-14-10-23(20-32)18-29(27)34-16-17-35-30(33)21(2)3/h8-15,18-19,32H,2,4-7,16-17,20H2,1,3H3
InChIKeyTXRJDSPNDQGHTF-UHFFFAOYSA-N
XLogP6.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.88
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-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
CID 134193756
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200656
2-[2-(hydroxymethyl)-5-(4-propylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193047
2-[2-[4-(hydroxymethyl)phenyl]-5-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 134200446
[(E)-3-[5-[2-fluoro-4-(4-pentylphenyl)phenyl]-2-[(E)-3-hydroxyprop-1-enyl]phenyl]prop-2-enyl] 2-methylprop-2-enoate
CID 134193437
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate (CID 134193563) is 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(CO)ccc1-c1ccc(-c2ccc(CCCCC)cc2)cc1F.
What is the InChIKey of 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is TXRJDSPNDQGHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO4/c1-4-5-6-7-22-8-11-24(12-9-22)25-13-15-26(28(31)19-25)27-14-10-23(20-32)18-29(27)34-16-17-35-30(33)21(2)3/h8-15,18-19,32H,2,4-7,16-17,20H2,1,3H3.
What are the key properties of 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 476.59 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]-5-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).