[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate

C58H44N2O6 — CID 166890086

IUPAC[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate
SMILESC=C(C)C(=O)Nc1ccc(C(=O)Oc2ccc(/C=C/c3ccc4ccccc4c3-c3c(/C=C/c4ccc(OC(=O)c5ccc(NC(=O)C(=C)C)cc5)cc4)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C58H44N2O6/c1-37(2)55(61)59-47-29-25-45(26-30-47)57(63)65-49-33-15-39(16-34-49)13-19-43-23-21-41-9-5-7-11-51(41)53(43)54-44(24-22-42-10-6-8-12-52(42)54)20-14-40-17-35-50(36-18-40)66-58(64)46-27-31-48(32-28-46)60-56(62)38(3)4/h5-36H,1,3H2,2,4H3,(H,59,61)(H,60,62)/b19-13+,20-14+
InChIKeyIGRCANWZWPSCEM-IWGRKNQJSA-N
MW865.00 g/mol
LogP13.47
Rot. Bonds13

About [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate

[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate (PubChem CID 166890086) has the molecular formula C58H44N2O6 and a molecular weight of 865.00 g/mol. Its IUPAC name is [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate.

Molecular Properties

Compound Name[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate
PubChem CID166890086
Molecular FormulaC58H44N2O6
Molecular Weight865.00 g/mol
Exact Mass864.32
IUPAC Name[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate
SMILESC=C(C)C(=O)Nc1ccc(C(=O)Oc2ccc(/C=C/c3ccc4ccccc4c3-c3c(/C=C/c4ccc(OC(=O)c5ccc(NC(=O)C(=C)C)cc5)cc4)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C58H44N2O6/c1-37(2)55(61)59-47-29-25-45(26-30-47)57(63)65-49-33-15-39(16-34-49)13-19-43-23-21-41-9-5-7-11-51(41)53(43)54-44(24-22-42-10-6-8-12-52(42)54)20-14-40-17-35-50(36-18-40)66-58(64)46-27-31-48(32-28-46)60-56(62)38(3)4/h5-36H,1,3H2,2,4H3,(H,59,61)(H,60,62)/b19-13+,20-14+
InChIKeyIGRCANWZWPSCEM-IWGRKNQJSA-N
XLogP13.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 513.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-[1-[2-[(E)-2-[3-(4-methoxybenzoyl)oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-methoxybenzoate
CID 162498616
[4-[(E)-3-[1-[2-[(E)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 156561816
[4-[(Z)-3-[1-[2-[(Z)-3-[4-(4-methoxybenzoyl)oxyphenyl]-3-oxoprop-1-enyl]naphthalen-1-yl]naphthalen-2-yl]prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 164766803
[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
CID 146437675
[4-[(E)-3-[1-[2-[(E)-3-[3,5-dimethoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-(2-methylprop-2-enoylamino)phenyl] 4-[(E)-3-[1-[2-[(E)-3-[4-[4-(2-methylprop-2-enoylamino)phenoxy]carbonylphenyl]prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]benzoate;[6-[(E)-3-oxo-3-[1-[2-[(E)-3-[6-[(E)-2-oxo-4-[4-(4-prop-2-enoyloxybutoxy)phenyl]but-3-enyl]naphthalen-2-yl]prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxyprop-1-enyl]naphthalen-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[4-[(E)-3-oxo-3-[4-[(E)-3-oxo-3-[1-[2-[(E)-3-[4-[(E)-3-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]prop-2-enoyl]oxyphenyl]prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxyprop-1-enyl]phenoxy]prop-1-enyl]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[4-[(E)-3-oxo-3-[1-[2-[(E)-3-[4-[(E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoyl]oxyphenyl]prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxyprop-1-enyl]phenyl] (E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoate
CID 162154912
[4-[2-[3,5,6-tris[2-(4-benzoyloxyphenyl)ethenyl]pyrazin-2-yl]ethenyl]phenyl] benzoate
CID 54020846
[4-[(1E,6E)-7-(4-benzoyloxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276598
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[2-[1-[2-[2-oxo-2-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 121297877
[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
CID 1116148
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
methyl (E)-3-[4-(2-methylprop-2-enoylamino)phenyl]prop-2-enoate
CID 18329218

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate?
The IUPAC name of [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate (CID 166890086) is [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate.
What is the SMILES notation for [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate?
The canonical SMILES for [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate is C=C(C)C(=O)Nc1ccc(C(=O)Oc2ccc(/C=C/c3ccc4ccccc4c3-c3c(/C=C/c4ccc(OC(=O)c5ccc(NC(=O)C(=C)C)cc5)cc4)ccc4ccccc34)cc2)cc1.
What is the InChIKey of [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate?
The InChIKey is IGRCANWZWPSCEM-IWGRKNQJSA-N. The full InChI is InChI=1S/C58H44N2O6/c1-37(2)55(61)59-47-29-25-45(26-30-47)57(63)65-49-33-15-39(16-34-49)13-19-43-23-21-41-9-5-7-11-51(41)53(43)54-44(24-22-42-10-6-8-12-52(42)54)20-14-40-17-35-50(36-18-40)66-58(64)46-27-31-48(32-28-46)60-56(62)38(3)4/h5-36H,1,3H2,2,4H3,(H,59,61)(H,60,62)/b19-13+,20-14+.
What are the key properties of [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate?
[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate has a molecular weight of 865.00 g/mol, XLogP of 13.47, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate is sourced from PubChem (CID 166890086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).