[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate

C43H54ClFO4 — CID 174289865

IUPAC[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
SMILESC=C(C)/C(=C(/C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\C)C(=O)OCC/C=C/CCOCCC)c1C
InChIInChI=1S/C43H54ClFO4/c1-9-24-47-25-13-11-12-14-26-49-43(46)33(8)36(18-16-27-48-40-19-15-17-34-28-35(45)20-21-38(34)40)37-22-23-39(44)42(32(37)7)41(29(3)4)31(6)30(5)10-2/h11-12,15,17,19-23,28,30H,3,9-10,13-14,16,18,24-27H2,1-2,4-8H3/b12-11+,36-33+,41-31+
InChIKeyICBMYQYGGMZVTC-LMYBQWNASA-N
MW689.35 g/mol
LogP12.28
Rot. Bonds19

About [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate

[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate (PubChem CID 174289865) has the molecular formula C43H54ClFO4 and a molecular weight of 689.35 g/mol. Its IUPAC name is [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate.

Molecular Properties

Compound Name[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
PubChem CID174289865
Molecular FormulaC43H54ClFO4
Molecular Weight689.35 g/mol
Exact Mass688.37
IUPAC Name[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
SMILESC=C(C)/C(=C(/C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\C)C(=O)OCC/C=C/CCOCCC)c1C
InChIInChI=1S/C43H54ClFO4/c1-9-24-47-25-13-11-12-14-26-49-43(46)33(8)36(18-16-27-48-40-19-15-17-34-28-35(45)20-21-38(34)40)37-22-23-39(44)42(32(37)7)41(29(3)4)31(6)30(5)10-2/h11-12,15,17,19-23,28,30H,3,9-10,13-14,16,18,24-27H2,1-2,4-8H3/b12-11+,36-33+,41-31+
InChIKeyICBMYQYGGMZVTC-LMYBQWNASA-N
XLogP12.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.35
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
The IUPAC name of [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate (CID 174289865) is [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate.
What is the SMILES notation for [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
The canonical SMILES for [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate is C=C(C)/C(=C(/C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\C)C(=O)OCC/C=C/CCOCCC)c1C.
What is the InChIKey of [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
The InChIKey is ICBMYQYGGMZVTC-LMYBQWNASA-N. The full InChI is InChI=1S/C43H54ClFO4/c1-9-24-47-25-13-11-12-14-26-49-43(46)33(8)36(18-16-27-48-40-19-15-17-34-28-35(45)20-21-38(34)40)37-22-23-39(44)42(32(37)7)41(29(3)4)31(6)30(5)10-2/h11-12,15,17,19-23,28,30H,3,9-10,13-14,16,18,24-27H2,1-2,4-8H3/b12-11+,36-33+,41-31+.
What are the key properties of [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate?
[(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate has a molecular weight of 689.35 g/mol, XLogP of 12.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-propoxyhex-3-enyl] (E)-3-[4-chloro-2-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate is sourced from PubChem (CID 174289865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).