methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate

C66H54N4O4 — CID 89404770

IUPACmethyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccc(CCC(=O)OC)cc6)c6cccc(-c7ccccc7)c6)cc5)cn4)nc3)cc2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C66H54N4O4/c1-73-65(71)41-23-47-19-31-57(32-20-47)69(61-17-9-15-53(43-61)49-11-5-3-6-12-49)59-35-25-51(26-36-59)55-29-39-63(67-45-55)64-40-30-56(46-68-64)52-27-37-60(38-28-52)70(58-33-21-48(22-34-58)24-42-66(72)74-2)62-18-10-16-54(44-62)50-13-7-4-8-14-50/h3-22,25-40,43-46H,23-24,41-42H2,1-2H3
InChIKeyMBCSXUFQFPXRMG-UHFFFAOYSA-N
MW967.18 g/mol
LogP15.96
Rot. Bonds17

About methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate

methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate (PubChem CID 89404770) has the molecular formula C66H54N4O4 and a molecular weight of 967.18 g/mol. Its IUPAC name is methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
PubChem CID89404770
Molecular FormulaC66H54N4O4
Molecular Weight967.18 g/mol
Exact Mass966.41
IUPAC Namemethyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccc(CCC(=O)OC)cc6)c6cccc(-c7ccccc7)c6)cc5)cn4)nc3)cc2)c2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C66H54N4O4/c1-73-65(71)41-23-47-19-31-57(32-20-47)69(61-17-9-15-53(43-61)49-11-5-3-6-12-49)59-35-25-51(26-36-59)55-29-39-63(67-45-55)64-40-30-56(46-68-64)52-27-37-60(38-28-52)70(58-33-21-48(22-34-58)24-42-66(72)74-2)62-18-10-16-54(44-62)50-13-7-4-8-14-50/h3-22,25-40,43-46H,23-24,41-42H2,1-2H3
InChIKeyMBCSXUFQFPXRMG-UHFFFAOYSA-N
XLogP15.96
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.18
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate (CID 89404770) is methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccc(CCC(=O)OC)cc6)c6cccc(-c7ccccc7)c6)cc5)cn4)nc3)cc2)c2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
The InChIKey is MBCSXUFQFPXRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N4O4/c1-73-65(71)41-23-47-19-31-57(32-20-47)69(61-17-9-15-53(43-61)49-11-5-3-6-12-49)59-35-25-51(26-36-59)55-29-39-63(67-45-55)64-40-30-56(46-68-64)52-27-37-60(38-28-52)70(58-33-21-48(22-34-58)24-42-66(72)74-2)62-18-10-16-54(44-62)50-13-7-4-8-14-50/h3-22,25-40,43-46H,23-24,41-42H2,1-2H3.
What are the key properties of methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate?
methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate has a molecular weight of 967.18 g/mol, XLogP of 15.96, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate is sourced from PubChem (CID 89404770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).