2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate

C76H113Br4NO14 — CID 158885066

IUPAC2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCOc1c(Br)cc(C(C(C)C)C(C(C)C)C(C)C)cc1Br.C=CC(=O)OCCCC(=O)OCCOc1c(Br)cc(C(C(C)C)C(C(C)C)C(C)C)cc1Br.C=CC(=O)OCCNC(=O)Oc1ccc(C(C(C)C)C(C(C)C)C(C)C)cc1
InChIInChI=1S/C27H40Br2O5.C26H38Br2O5.C23H35NO4/c1-16(2)24(17(3)4)25(18(5)6)20-14-21(28)26(22(29)15-20)33-13-12-32-23(30)10-9-11-34-27(31)19(7)8;1-8-22(29)31-11-9-10-23(30)32-12-13-33-26-20(27)14-19(15-21(26)28)25(18(6)7)24(16(2)3)17(4)5;1-8-20(25)27-14-13-24-23(26)28-19-11-9-18(10-12-19)22(17(6)7)21(15(2)3)16(4)5/h14-18,24-25H,7,9-13H2,1-6,8H3;8,14-18,24-25H,1,9-13H2,2-7H3;8-12,15-17,21-22H,1,13-14H2,2-7H3,(H,24,26)
InChIKeyJDNIHYKTJYGCAJ-UHFFFAOYSA-N
MW1584.35 g/mol
LogP20.18
Rot. Bonds38

About 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate

2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 158885066) has the molecular formula C76H113Br4NO14 and a molecular weight of 1584.35 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID158885066
Molecular FormulaC76H113Br4NO14
Molecular Weight1584.35 g/mol
Exact Mass1579.49
IUPAC Name2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCOc1c(Br)cc(C(C(C)C)C(C(C)C)C(C)C)cc1Br.C=CC(=O)OCCCC(=O)OCCOc1c(Br)cc(C(C(C)C)C(C(C)C)C(C)C)cc1Br.C=CC(=O)OCCNC(=O)Oc1ccc(C(C(C)C)C(C(C)C)C(C)C)cc1
InChIInChI=1S/C27H40Br2O5.C26H38Br2O5.C23H35NO4/c1-16(2)24(17(3)4)25(18(5)6)20-14-21(28)26(22(29)15-20)33-13-12-32-23(30)10-9-11-34-27(31)19(7)8;1-8-22(29)31-11-9-10-23(30)32-12-13-33-26-20(27)14-19(15-21(26)28)25(18(6)7)24(16(2)3)17(4)5;1-8-20(25)27-14-13-24-23(26)28-19-11-9-18(10-12-19)22(17(6)7)21(15(2)3)16(4)5/h14-18,24-25H,7,9-13H2,1-6,8H3;8,14-18,24-25H,1,9-13H2,2-7H3;8-12,15-17,21-22H,1,13-14H2,2-7H3,(H,24,26)
InChIKeyJDNIHYKTJYGCAJ-UHFFFAOYSA-N
XLogP20.18
TPSA188.29 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.35
LogP ≤ 520.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
CID 159267780
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290
2-[2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-formyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167071208
2-[2,3-di(propan-2-yloxy)propylsulfanyl]cyclopenta-1,3-diene;2-(4-propan-2-ylphenoxy)ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-(4-propan-2-ylphenoxy)ethyl 4-prop-2-enoyloxybutanoate;(4-propan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate;(4-propan-2-ylphenyl) 4-prop-2-enoyloxybutanoate
CID 159256798
2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 156746841
butyl 2-methylprop-2-enoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl prop-2-enoate
CID 159107941

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate (CID 158885066) is 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate is C=C(C)C(=O)OCCCC(=O)OCCOc1c(Br)cc(C(C(C)C)C(C(C)C)C(C)C)cc1Br.C=CC(=O)OCCCC(=O)OCCOc1c(Br)cc(C(C(C)C)C(C(C)C)C(C)C)cc1Br.C=CC(=O)OCCNC(=O)Oc1ccc(C(C(C)C)C(C(C)C)C(C)C)cc1.
What is the InChIKey of 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate?
The InChIKey is JDNIHYKTJYGCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40Br2O5.C26H38Br2O5.C23H35NO4/c1-16(2)24(17(3)4)25(18(5)6)20-14-21(28)26(22(29)15-20)33-13-12-32-23(30)10-9-11-34-27(31)19(7)8;1-8-22(29)31-11-9-10-23(30)32-12-13-33-26-20(27)14-19(15-21(26)28)25(18(6)7)24(16(2)3)17(4)5;1-8-20(25)27-14-13-24-23(26)28-19-11-9-18(10-12-19)22(17(6)7)21(15(2)3)16(4)5/h14-18,24-25H,7,9-13H2,1-6,8H3;8,14-18,24-25H,1,9-13H2,2-7H3;8-12,15-17,21-22H,1,13-14H2,2-7H3,(H,24,26).
What are the key properties of 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate?
2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 1584.35 g/mol, XLogP of 20.18, 38 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 158885066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).