2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate

C44H40FNO6 — CID 22089680

IUPAC2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2F)c2cccc(OCCOC(=O)C=C)c2)c1
InChIInChI=1S/C44H40FNO6/c1-5-43(47)51-25-23-49-39-11-7-9-33(27-39)41(34-10-8-12-40(28-34)50-24-26-52-44(48)6-2)29-35-17-22-38(30-42(35)45)46(36-18-13-31(3)14-19-36)37-20-15-32(4)16-21-37/h5-22,27-30H,1-2,23-26H2,3-4H3
InChIKeyWFODPGNCISUPSH-UHFFFAOYSA-N
MW697.80 g/mol
LogP9.72
Rot. Bonds16

About 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate

2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate (PubChem CID 22089680) has the molecular formula C44H40FNO6 and a molecular weight of 697.80 g/mol. Its IUPAC name is 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
PubChem CID22089680
Molecular FormulaC44H40FNO6
Molecular Weight697.80 g/mol
Exact Mass697.28
IUPAC Name2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1cccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2F)c2cccc(OCCOC(=O)C=C)c2)c1
InChIInChI=1S/C44H40FNO6/c1-5-43(47)51-25-23-49-39-11-7-9-33(27-39)41(34-10-8-12-40(28-34)50-24-26-52-44(48)6-2)29-35-17-22-38(30-42(35)45)46(36-18-13-31(3)14-19-36)37-20-15-32(4)16-21-37/h5-22,27-30H,1-2,23-26H2,3-4H3
InChIKeyWFODPGNCISUPSH-UHFFFAOYSA-N
XLogP9.72
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.80
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate (CID 22089680) is 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1cccc(C(=Cc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2F)c2cccc(OCCOC(=O)C=C)c2)c1.
What is the InChIKey of 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is WFODPGNCISUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40FNO6/c1-5-43(47)51-25-23-49-39-11-7-9-33(27-39)41(34-10-8-12-40(28-34)50-24-26-52-44(48)6-2)29-35-17-22-38(30-42(35)45)46(36-18-13-31(3)14-19-36)37-20-15-32(4)16-21-37/h5-22,27-30H,1-2,23-26H2,3-4H3.
What are the key properties of 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 697.80 g/mol, XLogP of 9.72, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-fluoro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-[3-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 22089680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).