[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene

C28H37FN2O5 — CID 156727249

IUPAC[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene
SMILESC=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)CCn2cc(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C25H31FN2O5.C3H6/c1-3-4-5-8-17-13-20(29)23(18-9-6-7-16(2)12-18)21(14-17)33-22(30)10-11-28-15-19(26)24(31)27-25(28)32;1-3-2/h12-15,18,29H,3-11H2,1-2H3,(H,27,31,32);3H,1H2,2H3
InChIKeyYQWSULTWUVJCTO-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.52
Rot. Bonds9

About [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene

[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene (PubChem CID 156727249) has the molecular formula C28H37FN2O5 and a molecular weight of 500.61 g/mol. Its IUPAC name is [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene.

Molecular Properties

Compound Name[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene
PubChem CID156727249
Molecular FormulaC28H37FN2O5
Molecular Weight500.61 g/mol
Exact Mass500.27
IUPAC Name[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene
SMILESC=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)CCn2cc(F)c(=O)[nH]c2=O)c1
InChIInChI=1S/C25H31FN2O5.C3H6/c1-3-4-5-8-17-13-20(29)23(18-9-6-7-16(2)12-18)21(14-17)33-22(30)10-11-28-15-19(26)24(31)27-25(28)32;1-3-2/h12-15,18,29H,3-11H2,1-2H3,(H,27,31,32);3H,1H2,2H3
InChIKeyYQWSULTWUVJCTO-UHFFFAOYSA-N
XLogP5.52
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] carbonochloridate;prop-1-ene
CID 156727455
5-decyl-2-(3-methylcyclohex-2-en-1-yl)benzene-1,3-diol;prop-1-ene
CID 155724419
3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
CID 155749030
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-propan-2-yloxyphenol
CID 155575168
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-bromopropylsulfanylformate
CID 155447459
3-(chloromethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 156727476
3-[benzyl(methoxy)phosphoryl]oxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155575815
3-(cyclohexyloxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenol
CID 155461422
ethyl 4-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]-methoxyphosphoryl]butanoate
CID 155575875
[3-ethenoxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] N-ethylcarbamate
CID 170609114
[5-ethyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)phenyl] 2-(4-cyclopropylpiperazin-1-yl)acetate;prop-1-ene
CID 170716345
methyl N-[[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461256

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene?
The IUPAC name of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene (CID 156727249) is [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene.
What is the SMILES notation for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene?
The canonical SMILES for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene is C=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC(=O)CCn2cc(F)c(=O)[nH]c2=O)c1.
What is the InChIKey of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene?
The InChIKey is YQWSULTWUVJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5.C3H6/c1-3-4-5-8-17-13-20(29)23(18-9-6-7-16(2)12-18)21(14-17)33-22(30)10-11-28-15-19(26)24(31)27-25(28)32;1-3-2/h12-15,18,29H,3-11H2,1-2H3,(H,27,31,32);3H,1H2,2H3.
What are the key properties of [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene?
[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene has a molecular weight of 500.61 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenyl] 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;prop-1-ene is sourced from PubChem (CID 156727249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).