(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate

C35H45FO3 — CID 143365892

IUPAC(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
SMILESCCC(C)(CC)c1ccc(-c2cc(F)cc(CC(=O)OC)c2)cc1.CCC(O)(/C=C/c1ccccc1C)CC
InChIInChI=1S/C21H25FO2.C14H20O/c1-5-21(3,6-2)18-9-7-16(8-10-18)17-11-15(12-19(22)14-17)13-20(23)24-4;1-4-14(15,5-2)11-10-13-9-7-6-8-12(13)3/h7-12,14H,5-6,13H2,1-4H3;6-11,15H,4-5H2,1-3H3/b;11-10+
InChIKeyPAJZMYCGRVUGRX-AZQMUMGESA-N
MW532.74 g/mol
LogP8.85
Rot. Bonds10

About (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate

(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate (PubChem CID 143365892) has the molecular formula C35H45FO3 and a molecular weight of 532.74 g/mol. Its IUPAC name is (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate.

Molecular Properties

Compound Name(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
PubChem CID143365892
Molecular FormulaC35H45FO3
Molecular Weight532.74 g/mol
Exact Mass532.34
IUPAC Name(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
SMILESCCC(C)(CC)c1ccc(-c2cc(F)cc(CC(=O)OC)c2)cc1.CCC(O)(/C=C/c1ccccc1C)CC
InChIInChI=1S/C21H25FO2.C14H20O/c1-5-21(3,6-2)18-9-7-16(8-10-18)17-11-15(12-19(22)14-17)13-20(23)24-4;1-4-14(15,5-2)11-10-13-9-7-6-8-12(13)3/h7-12,14H,5-6,13H2,1-4H3;6-11,15H,4-5H2,1-3H3/b;11-10+
InChIKeyPAJZMYCGRVUGRX-AZQMUMGESA-N
XLogP8.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
CID 143365893
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]phenyl]acetate
CID 67065045
methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate
CID 67065170
(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate
CID 159662092
(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
CID 58184034
(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-4-methoxyphenyl]acetate
CID 158909719
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
(E)-3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[3-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methoxyphenyl]acetate
CID 159126434
sodium;2-ethyl-2-[(E)-2-(2-methylphenyl)ethenyl]oxirane;2-[2-fluoro-4-[2-methyl-4-(3-methylpentan-3-yl)phenyl]phenyl]acetate
CID 143366106
5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoic acid;methyl 5-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-4-oxopentanoate
CID 159897508
4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde
CID 143107177
(E)-3-ethyl-1-[2-methyl-4-[3-[4-[2-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 88968209

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The IUPAC name of (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate (CID 143365892) is (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate.
What is the SMILES notation for (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The canonical SMILES for (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate is CCC(C)(CC)c1ccc(-c2cc(F)cc(CC(=O)OC)c2)cc1.CCC(O)(/C=C/c1ccccc1C)CC.
What is the InChIKey of (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
The InChIKey is PAJZMYCGRVUGRX-AZQMUMGESA-N. The full InChI is InChI=1S/C21H25FO2.C14H20O/c1-5-21(3,6-2)18-9-7-16(8-10-18)17-11-15(12-19(22)14-17)13-20(23)24-4;1-4-14(15,5-2)11-10-13-9-7-6-8-12(13)3/h7-12,14H,5-6,13H2,1-4H3;6-11,15H,4-5H2,1-3H3/b;11-10+.
What are the key properties of (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate?
(E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate has a molecular weight of 532.74 g/mol, XLogP of 8.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-1-(2-methylphenyl)pent-1-en-3-ol;methyl 2-[3-fluoro-5-[4-(3-methylpentan-3-yl)phenyl]phenyl]acetate is sourced from PubChem (CID 143365892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).