ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane

C63H86BBrN4O8 — CID 159413108

IUPACethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
SMILESC.CCB(O)O.CCOC(=O)C[C@@H](c1ccc(OCc2cc3c(cc2Br)C(C)(C)CCC3(C)C)cc1)c1nccn1C.CCc1cc2c(cc1COc1ccc([C@H](CC(=O)O)c3nccn3C)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H37BrN2O3.C30H38N2O3.C2H7BO2.CH4/c1-7-35-27(34)17-23(28-32-14-15-33(28)6)20-8-10-22(11-9-20)36-19-21-16-24-25(18-26(21)31)30(4,5)13-12-29(24,2)3;1-7-20-16-25-26(30(4,5)13-12-29(25,2)3)17-22(20)19-35-23-10-8-21(9-11-23)24(18-27(33)34)28-31-14-15-32(28)6;1-2-3(4)5;/h8-11,14-16,18,23H,7,12-13,17,19H2,1-6H3;8-11,14-17,24H,7,12-13,18-19H2,1-6H3,(H,33,34);4-5H,2H2,1H3;1H4/t23-;24-;;/m00../s1
InChIKeyLOVBJUBLPMYBED-AMEGLSCPSA-N
MW1118.12 g/mol
LogP13.83
Rot. Bonds17

About ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane

ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane (PubChem CID 159413108) has the molecular formula C63H86BBrN4O8 and a molecular weight of 1118.12 g/mol. Its IUPAC name is ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane.

Molecular Properties

Compound Nameethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
PubChem CID159413108
Molecular FormulaC63H86BBrN4O8
Molecular Weight1118.12 g/mol
Exact Mass1116.57
IUPAC Nameethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
SMILESC.CCB(O)O.CCOC(=O)C[C@@H](c1ccc(OCc2cc3c(cc2Br)C(C)(C)CCC3(C)C)cc1)c1nccn1C.CCc1cc2c(cc1COc1ccc([C@H](CC(=O)O)c3nccn3C)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H37BrN2O3.C30H38N2O3.C2H7BO2.CH4/c1-7-35-27(34)17-23(28-32-14-15-33(28)6)20-8-10-22(11-9-20)36-19-21-16-24-25(18-26(21)31)30(4,5)13-12-29(24,2)3;1-7-20-16-25-26(30(4,5)13-12-29(25,2)3)17-22(20)19-35-23-10-8-21(9-11-23)24(18-27(33)34)28-31-14-15-32(28)6;1-2-3(4)5;/h8-11,14-16,18,23H,7,12-13,17,19H2,1-6H3;8-11,14-17,24H,7,12-13,18-19H2,1-6H3,(H,33,34);4-5H,2H2,1H3;1H4/t23-;24-;;/m00../s1
InChIKeyLOVBJUBLPMYBED-AMEGLSCPSA-N
XLogP13.83
TPSA158.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.12
LogP ≤ 513.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane 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-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68685482
ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
CID 161408484
ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol
CID 159221629
ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate
CID 143426795
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
CID 162219875
CID 162219875
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68683820
3-(1-methylimidazol-2-yl)-3-[4-(5,6,7,8-tetrahydro-4H-1,3-benzothiazin-2-ylmethoxy)phenyl]propanoic acid
CID 143640850
3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 69189212
3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 116834204

Frequently Asked Questions

What is the IUPAC name of ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane?
The IUPAC name of ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane (CID 159413108) is ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane.
What is the SMILES notation for ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane?
The canonical SMILES for ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane is C.CCB(O)O.CCOC(=O)C[C@@H](c1ccc(OCc2cc3c(cc2Br)C(C)(C)CCC3(C)C)cc1)c1nccn1C.CCc1cc2c(cc1COc1ccc([C@H](CC(=O)O)c3nccn3C)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane?
The InChIKey is LOVBJUBLPMYBED-AMEGLSCPSA-N. The full InChI is InChI=1S/C30H37BrN2O3.C30H38N2O3.C2H7BO2.CH4/c1-7-35-27(34)17-23(28-32-14-15-33(28)6)20-8-10-22(11-9-20)36-19-21-16-24-25(18-26(21)31)30(4,5)13-12-29(24,2)3;1-7-20-16-25-26(30(4,5)13-12-29(25,2)3)17-22(20)19-35-23-10-8-21(9-11-23)24(18-27(33)34)28-31-14-15-32(28)6;1-2-3(4)5;/h8-11,14-16,18,23H,7,12-13,17,19H2,1-6H3;8-11,14-17,24H,7,12-13,18-19H2,1-6H3,(H,33,34);4-5H,2H2,1H3;1H4/t23-;24-;;/m00../s1.
What are the key properties of ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane?
ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane has a molecular weight of 1118.12 g/mol, XLogP of 13.83, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane is sourced from PubChem (CID 159413108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).