[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate

C32H37FO4 — CID 134193728

IUPAC[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCCCCCC)ccc1-c1ccc(-c2ccc(OCCO)cc2)c(F)c1
InChIInChI=1S/C32H37FO4/c1-4-5-6-7-8-9-24-10-16-29(27(20-24)22-37-32(35)23(2)3)26-13-17-30(31(33)21-26)25-11-14-28(15-12-25)36-19-18-34/h10-17,20-21,34H,2,4-9,18-19,22H2,1,3H3
InChIKeyRGWVDHZPVMAMDR-UHFFFAOYSA-N
MW504.64 g/mol
LogP7.66
Rot. Bonds14

About [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate

[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate (PubChem CID 134193728) has the molecular formula C32H37FO4 and a molecular weight of 504.64 g/mol. Its IUPAC name is [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
PubChem CID134193728
Molecular FormulaC32H37FO4
Molecular Weight504.64 g/mol
Exact Mass504.27
IUPAC Name[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(CCCCCCC)ccc1-c1ccc(-c2ccc(OCCO)cc2)c(F)c1
InChIInChI=1S/C32H37FO4/c1-4-5-6-7-8-9-24-10-16-29(27(20-24)22-37-32(35)23(2)3)26-13-17-30(31(33)21-26)25-11-14-28(15-12-25)36-19-18-34/h10-17,20-21,34H,2,4-9,18-19,22H2,1,3H3
InChIKeyRGWVDHZPVMAMDR-UHFFFAOYSA-N
XLogP7.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 57.66
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-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-ethyl oxalate
CID 155156624
[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 155156142
4-O-[2-[[4-[4-(2-fluoro-4-heptylphenyl)-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156561
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156566
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
3-[5-[4-(2-fluoro-4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193418
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate (CID 134193728) is [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(CCCCCCC)ccc1-c1ccc(-c2ccc(OCCO)cc2)c(F)c1.
What is the InChIKey of [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate?
The InChIKey is RGWVDHZPVMAMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO4/c1-4-5-6-7-8-9-24-10-16-29(27(20-24)22-37-32(35)23(2)3)26-13-17-30(31(33)21-26)25-11-14-28(15-12-25)36-19-18-34/h10-17,20-21,34H,2,4-9,18-19,22H2,1,3H3.
What are the key properties of [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate?
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate has a molecular weight of 504.64 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).