[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate

C58H44N2O4 — CID 138115787

IUPAC[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate
SMILESO=C(OCc1ccc(/C=C/c2ccc3c(ccc4ccccc43)n2)cc1)c1cc2ccccc2cc1OCCCCOc1ccc(/C=C/c2ccc3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C58H44N2O4/c61-58(64-39-42-17-15-40(16-18-42)19-25-47-27-31-52-50-13-5-3-9-43(50)23-33-55(52)59-47)54-37-45-11-1-2-12-46(45)38-57(54)63-36-8-7-35-62-49-29-21-41(22-30-49)20-26-48-28-32-53-51-14-6-4-10-44(51)24-34-56(53)60-48/h1-6,9-34,37-38H,7-8,35-36,39H2/b25-19+,26-20+
InChIKeyLXPAZCQGZMFIOM-FQHZWJPGSA-N
MW833.00 g/mol
LogP14.18
Rot. Bonds14

About [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate

[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate (PubChem CID 138115787) has the molecular formula C58H44N2O4 and a molecular weight of 833.00 g/mol. Its IUPAC name is [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate
PubChem CID138115787
Molecular FormulaC58H44N2O4
Molecular Weight833.00 g/mol
Exact Mass832.33
IUPAC Name[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate
SMILESO=C(OCc1ccc(/C=C/c2ccc3c(ccc4ccccc43)n2)cc1)c1cc2ccccc2cc1OCCCCOc1ccc(/C=C/c2ccc3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C58H44N2O4/c61-58(64-39-42-17-15-40(16-18-42)19-25-47-27-31-52-50-13-5-3-9-43(50)23-33-55(52)59-47)54-37-45-11-1-2-12-46(45)38-57(54)63-36-8-7-35-62-49-29-21-41(22-30-49)20-26-48-28-32-53-51-14-6-4-10-44(51)24-34-56(53)60-48/h1-6,9-34,37-38H,7-8,35-36,39H2/b25-19+,26-20+
InChIKeyLXPAZCQGZMFIOM-FQHZWJPGSA-N
XLogP14.18
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.00
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate with MolForge

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Related Compounds

3-[2-[4-(methoxymethyl)phenyl]ethenyl]benzo[f]quinoline
CID 155569959
4-(2-benzo[f]quinolin-3-ylethenyl)phenol
CID 137229369
4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenol
CID 137229184
3-[4-[(E)-2-quinolin-2-ylethenyl]phenoxy]propanoic acid
CID 52614181
2-[4-(2-quinolin-2-ylethenyl)phenoxy]acetic acid
CID 4998938
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
benzyl 6-butoxyquinoline-2-carboxylate
CID 90291187
2-[(E)-2-(4-propoxyphenyl)ethenyl]quinoline-4-carboxylate
CID 7895126
3-[2-[[4-(2-quinolin-2-ylethenyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 90875996
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate?
The IUPAC name of [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate (CID 138115787) is [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate is O=C(OCc1ccc(/C=C/c2ccc3c(ccc4ccccc43)n2)cc1)c1cc2ccccc2cc1OCCCCOc1ccc(/C=C/c2ccc3c(ccc4ccccc43)n2)cc1.
What is the InChIKey of [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate?
The InChIKey is LXPAZCQGZMFIOM-FQHZWJPGSA-N. The full InChI is InChI=1S/C58H44N2O4/c61-58(64-39-42-17-15-40(16-18-42)19-25-47-27-31-52-50-13-5-3-9-43(50)23-33-55(52)59-47)54-37-45-11-1-2-12-46(45)38-57(54)63-36-8-7-35-62-49-29-21-41(22-30-49)20-26-48-28-32-53-51-14-6-4-10-44(51)24-34-56(53)60-48/h1-6,9-34,37-38H,7-8,35-36,39H2/b25-19+,26-20+.
What are the key properties of [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate?
[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate has a molecular weight of 833.00 g/mol, XLogP of 14.18, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenyl]methyl 3-[4-[4-[(E)-2-benzo[f]quinolin-3-ylethenyl]phenoxy]butoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 138115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).