[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate

C65H53NO6S — CID 22089857

IUPAC[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate
SMILESC=CC(=O)Oc1ccc(Cc2ccc(Cc3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(Cc5ccc(S(=O)(=O)c6ccc(OC(=O)CC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C65H53NO6S/c1-3-64(67)71-59-35-25-51(26-36-59)44-48-17-15-47(16-18-48)43-49-19-29-56(30-20-49)66(58-33-23-53(24-34-58)46-63(54-11-7-5-8-12-54)55-13-9-6-10-14-55)57-31-21-50(22-32-57)45-52-27-39-61(40-28-52)73(69,70)62-41-37-60(38-42-62)72-65(68)4-2/h3,5-42,46H,1,4,43-45H2,2H3
InChIKeyMXMXGMKLDBRCLB-UHFFFAOYSA-N
MW976.21 g/mol
LogP14.76
Rot. Bonds18

About [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate

[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate (PubChem CID 22089857) has the molecular formula C65H53NO6S and a molecular weight of 976.21 g/mol. Its IUPAC name is [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate.

Molecular Properties

Compound Name[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate
PubChem CID22089857
Molecular FormulaC65H53NO6S
Molecular Weight976.21 g/mol
Exact Mass975.36
IUPAC Name[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate
SMILESC=CC(=O)Oc1ccc(Cc2ccc(Cc3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(Cc5ccc(S(=O)(=O)c6ccc(OC(=O)CC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C65H53NO6S/c1-3-64(67)71-59-35-25-51(26-36-59)44-48-17-15-47(16-18-48)43-49-19-29-56(30-20-49)66(58-33-23-53(24-34-58)46-63(54-11-7-5-8-12-54)55-13-9-6-10-14-55)57-31-21-50(22-32-57)45-52-27-39-61(40-28-52)73(69,70)62-41-37-60(38-42-62)72-65(68)4-2/h3,5-42,46H,1,4,43-45H2,2H3
InChIKeyMXMXGMKLDBRCLB-UHFFFAOYSA-N
XLogP14.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.21
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate?
The IUPAC name of [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate (CID 22089857) is [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate.
What is the SMILES notation for [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate?
The canonical SMILES for [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate is C=CC(=O)Oc1ccc(Cc2ccc(Cc3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(Cc5ccc(S(=O)(=O)c6ccc(OC(=O)CC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate?
The InChIKey is MXMXGMKLDBRCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H53NO6S/c1-3-64(67)71-59-35-25-51(26-36-59)44-48-17-15-47(16-18-48)43-49-19-29-56(30-20-49)66(58-33-23-53(24-34-58)46-63(54-11-7-5-8-12-54)55-13-9-6-10-14-55)57-31-21-50(22-32-57)45-52-27-39-61(40-28-52)73(69,70)62-41-37-60(38-42-62)72-65(68)4-2/h3,5-42,46H,1,4,43-45H2,2H3.
What are the key properties of [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate?
[4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate has a molecular weight of 976.21 g/mol, XLogP of 14.76, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[N-[4-(2,2-diphenylethenyl)phenyl]-4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]anilino]phenyl]methyl]phenyl]sulfonylphenyl] propanoate is sourced from PubChem (CID 22089857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).