(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

C66H89BO7 — CID 158909719

IUPAC(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
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3cc(CC(=O)OC)ccc3OC)cc2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C)CC
InChIInChI=1S/C35H44O4.C31H45BO3/c1-8-34(37,9-2)21-20-27-13-18-30(22-25(27)5)35(10-3,11-4)29-16-14-28(15-17-29)31-23-26(24-33(36)39-7)12-19-32(31)38-6;1-10-30(33,11-2)21-20-24-14-15-26(22-23(24)5)31(12-3,13-4)25-16-18-27(19-17-25)32-34-28(6,7)29(8,9)35-32/h12-23,37H,8-11,24H2,1-7H3;14-22,33H,10-13H2,1-9H3/b2*21-20+
InChIKeyJGMJXRUTIZYBGI-PEHQFBEHSA-N
MW1005.24 g/mol
LogP15.02
Rot. Bonds21

About (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

(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 (PubChem CID 158909719) has the molecular formula C66H89BO7 and a molecular weight of 1005.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158909719
Molecular FormulaC66H89BO7
Molecular Weight1005.24 g/mol
Exact Mass1004.67
IUPAC Name(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
SMILESCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3cc(CC(=O)OC)ccc3OC)cc2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C)CC
InChIInChI=1S/C35H44O4.C31H45BO3/c1-8-34(37,9-2)21-20-27-13-18-30(22-25(27)5)35(10-3,11-4)29-16-14-28(15-17-29)31-23-26(24-33(36)39-7)12-19-32(31)38-6;1-10-30(33,11-2)21-20-24-14-15-26(22-23(24)5)31(12-3,13-4)25-16-18-27(19-17-25)32-34-28(6,7)29(8,9)35-32/h12-23,37H,8-11,24H2,1-7H3;14-22,33H,10-13H2,1-9H3/b2*21-20+
InChIKeyJGMJXRUTIZYBGI-PEHQFBEHSA-N
XLogP15.02
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.24
LogP ≤ 515.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3cc(CC(=O)OC)ccc3OC)cc2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C)CC.
What is the InChIKey of (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?
The InChIKey is JGMJXRUTIZYBGI-PEHQFBEHSA-N. The full InChI is InChI=1S/C35H44O4.C31H45BO3/c1-8-34(37,9-2)21-20-27-13-18-30(22-25(27)5)35(10-3,11-4)29-16-14-28(15-17-29)31-23-26(24-33(36)39-7)12-19-32(31)38-6;1-10-30(33,11-2)21-20-24-14-15-26(22-23(24)5)31(12-3,13-4)25-16-18-27(19-17-25)32-34-28(6,7)29(8,9)35-32/h12-23,37H,8-11,24H2,1-7H3;14-22,33H,10-13H2,1-9H3/b2*21-20+.
What are the key properties of (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?
(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 has a molecular weight of 1005.24 g/mol, XLogP of 15.02, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158909719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).