2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate

C47H38N2O6 — CID 22089877

IUPAC2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H38N2O6/c1-4-45(50)53-33-32-34-12-18-38(19-13-34)49(42-26-30-44(31-27-42)55-47(52)6-3)40-22-16-36(17-23-40)35-14-20-39(21-15-35)48(37-10-8-7-9-11-37)41-24-28-43(29-25-41)54-46(51)5-2/h4-31H,1-3,32-33H2
InChIKeySBTPMHLQPHNBEP-UHFFFAOYSA-N
MW726.83 g/mol
LogP10.75
Rot. Bonds15

About 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate

2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate (PubChem CID 22089877) has the molecular formula C47H38N2O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
PubChem CID22089877
Molecular FormulaC47H38N2O6
Molecular Weight726.83 g/mol
Exact Mass726.27
IUPAC Name2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H38N2O6/c1-4-45(50)53-33-32-34-12-18-38(19-13-34)49(42-26-30-44(31-27-42)55-47(52)6-3)40-22-16-36(17-23-40)35-14-20-39(21-15-35)48(37-10-8-7-9-11-37)41-24-28-43(29-25-41)54-46(51)5-2/h4-31H,1-3,32-33H2
InChIKeySBTPMHLQPHNBEP-UHFFFAOYSA-N
XLogP10.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
2-[4-[N-[4-(5-phenyl-1,3,4-thiadiazol-2-yl)phenyl]-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 59935405
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
CID 170284469
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethyl prop-2-enoate;2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate;3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]propyl prop-2-enoate;2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate;2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl prop-2-enoate;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propyl prop-2-enoate;[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl] prop-2-enoate;[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl] prop-2-enoate
CID 158760784

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate (CID 22089877) is 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(c2ccc(OC(=O)C=C)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is SBTPMHLQPHNBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2O6/c1-4-45(50)53-33-32-34-12-18-38(19-13-34)49(42-26-30-44(31-27-42)55-47(52)6-3)40-22-16-36(17-23-40)35-14-20-39(21-15-35)48(37-10-8-7-9-11-37)41-24-28-43(29-25-41)54-46(51)5-2/h4-31H,1-3,32-33H2.
What are the key properties of 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate?
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 726.83 g/mol, XLogP of 10.75, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 22089877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).