(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C62H60BrClF2O12 — CID 158598806

IUPAC(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC#Cc1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2F)cc1.O=C(CCCl)OCCCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C31H29FO6.C22H23BrClFO5.C9H8O/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-29-19-12-24(22-28(29)32)9-8-23-10-15-26(35-2)16-11-23;23-17-7-10-20(19(25)15-17)30-22(27)16-5-8-18(9-6-16)28-13-3-1-2-4-14-29-21(26)11-12-24;1-3-8-4-6-9(10-2)7-5-8/h3,10-19,22H,1,4-7,20-21H2,2H3;5-10,15H,1-4,11-14H2;1,4-7H,2H3
InChIKeyHVJGRLHXTJAXFN-UHFFFAOYSA-N
MW1150.50 g/mol
LogP13.72
Rot. Bonds25

About (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 158598806) has the molecular formula C62H60BrClF2O12 and a molecular weight of 1150.50 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID158598806
Molecular FormulaC62H60BrClF2O12
Molecular Weight1150.50 g/mol
Exact Mass1148.29
IUPAC Name(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC#Cc1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2F)cc1.O=C(CCCl)OCCCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C31H29FO6.C22H23BrClFO5.C9H8O/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-29-19-12-24(22-28(29)32)9-8-23-10-15-26(35-2)16-11-23;23-17-7-10-20(19(25)15-17)30-22(27)16-5-8-18(9-6-16)28-13-3-1-2-4-14-29-21(26)11-12-24;1-3-8-4-6-9(10-2)7-5-8/h3,10-19,22H,1,4-7,20-21H2,2H3;5-10,15H,1-4,11-14H2;1,4-7H,2H3
InChIKeyHVJGRLHXTJAXFN-UHFFFAOYSA-N
XLogP13.72
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.50
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133
[2,5-difluoro-4-[4-(15-prop-2-enoyloxypentadecoxy)benzoyl]oxyphenyl] 4-(15-prop-2-enoyloxypentadecoxy)benzoate
CID 159457883
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368
bicyclo[2.2.0]hexa-1,3,5-triene;2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoic acid;4-ethynylbenzamide
CID 175185614
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 163219429
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 175194492
[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330088

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 158598806) is (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C#Cc1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)cc2F)cc1.O=C(CCCl)OCCCCCCOc1ccc(C(=O)Oc2ccc(Br)cc2F)cc1.
What is the InChIKey of (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is HVJGRLHXTJAXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FO6.C22H23BrClFO5.C9H8O/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-29-19-12-24(22-28(29)32)9-8-23-10-15-26(35-2)16-11-23;23-17-7-10-20(19(25)15-17)30-22(27)16-5-8-18(9-6-16)28-13-3-1-2-4-14-29-21(26)11-12-24;1-3-8-4-6-9(10-2)7-5-8/h3,10-19,22H,1,4-7,20-21H2,2H3;5-10,15H,1-4,11-14H2;1,4-7H,2H3.
What are the key properties of (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
(4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1150.50 g/mol, XLogP of 13.72, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 4-[6-(3-chloropropanoyloxy)hexoxy]benzoate;1-ethynyl-4-methoxybenzene;[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 158598806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).