[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane

C39H45BO10 — CID 144989919

IUPAC[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC(=C)/C(C)=C(C)\C(=C/C)OC(=O)c2ccc(OCc3ccc(B(O)O)cc3)cc2)cc1.CC
InChIInChI=1S/C37H39BO10.C2H6/c1-6-34(48-37(41)30-14-20-33(21-15-30)46-24-28-10-16-31(17-11-28)38(42)43)26(4)25(3)27(5)47-36(40)29-12-18-32(19-13-29)44-22-8-9-23-45-35(39)7-2;1-2/h6-7,10-21,42-43H,2,5,8-9,22-24H2,1,3-4H3;1-2H3/b26-25-,34-6+;
InChIKeyZFODTVXBCUZIEF-JBZGTRJNSA-N
MW684.59 g/mol
LogP6.63
Rot. Bonds17

About [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane

[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane (PubChem CID 144989919) has the molecular formula C39H45BO10 and a molecular weight of 684.59 g/mol. Its IUPAC name is [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane.

Molecular Properties

Compound Name[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane
PubChem CID144989919
Molecular FormulaC39H45BO10
Molecular Weight684.59 g/mol
Exact Mass684.31
IUPAC Name[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)OC(=C)/C(C)=C(C)\C(=C/C)OC(=O)c2ccc(OCc3ccc(B(O)O)cc3)cc2)cc1.CC
InChIInChI=1S/C37H39BO10.C2H6/c1-6-34(48-37(41)30-14-20-33(21-15-30)46-24-28-10-16-31(17-11-28)38(42)43)26(4)25(3)27(5)47-36(40)29-12-18-32(19-13-29)44-22-8-9-23-45-35(39)7-2;1-2/h6-7,10-21,42-43H,2,5,8-9,22-24H2,1,3-4H3;1-2H3/b26-25-,34-6+;
InChIKeyZFODTVXBCUZIEF-JBZGTRJNSA-N
XLogP6.63
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.59
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane with MolForge

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Related Compounds

[4-[[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenoxy]methyl]phenyl]boronic acid;ethane
CID 144925495
[4-[4-[2,3-dimethyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylbenzoyl]oxyphenyl]boronic acid
CID 140945661
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
CID 118528805
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]boronic acid
CID 162702389
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane?
The IUPAC name of [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane (CID 144989919) is [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane.
What is the SMILES notation for [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane?
The canonical SMILES for [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane is C=CC(=O)OCCCCOc1ccc(C(=O)OC(=C)/C(C)=C(C)\C(=C/C)OC(=O)c2ccc(OCc3ccc(B(O)O)cc3)cc2)cc1.CC.
What is the InChIKey of [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane?
The InChIKey is ZFODTVXBCUZIEF-JBZGTRJNSA-N. The full InChI is InChI=1S/C37H39BO10.C2H6/c1-6-34(48-37(41)30-14-20-33(21-15-30)46-24-28-10-16-31(17-11-28)38(42)43)26(4)25(3)27(5)47-36(40)29-12-18-32(19-13-29)44-22-8-9-23-45-35(39)7-2;1-2/h6-7,10-21,42-43H,2,5,8-9,22-24H2,1,3-4H3;1-2H3/b26-25-,34-6+;.
What are the key properties of [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane?
[4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane has a molecular weight of 684.59 g/mol, XLogP of 6.63, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(2E,4Z)-4,5-dimethyl-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyhepta-2,4,6-trien-3-yl]oxycarbonylphenoxy]methyl]phenyl]boronic acid;ethane is sourced from PubChem (CID 144989919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).