2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate

C41H33NO4 — CID 22089763

IUPAC2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(C=C3c4ccccc4-c4ccccc43)cc2)c2cccc(COC(=O)C=C)c2)cc1
InChIInChI=1S/C41H33NO4/c1-3-40(43)45-25-24-29-16-20-32(21-17-29)42(34-11-9-10-31(26-34)28-46-41(44)4-2)33-22-18-30(19-23-33)27-39-37-14-7-5-12-35(37)36-13-6-8-15-38(36)39/h3-23,26-27H,1-2,24-25,28H2
InChIKeyXOESGUOMDGTVKL-UHFFFAOYSA-N
MW603.72 g/mol
LogP9.23
Rot. Bonds11

About 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate

2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate (PubChem CID 22089763) has the molecular formula C41H33NO4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
PubChem CID22089763
Molecular FormulaC41H33NO4
Molecular Weight603.72 g/mol
Exact Mass603.24
IUPAC Name2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(N(c2ccc(C=C3c4ccccc4-c4ccccc43)cc2)c2cccc(COC(=O)C=C)c2)cc1
InChIInChI=1S/C41H33NO4/c1-3-40(43)45-25-24-29-16-20-32(21-17-29)42(34-11-9-10-31(26-34)28-46-41(44)4-2)33-22-18-30(19-23-33)27-39-37-14-7-5-12-35(37)36-13-6-8-15-38(36)39/h3-23,26-27H,1-2,24-25,28H2
InChIKeyXOESGUOMDGTVKL-UHFFFAOYSA-N
XLogP9.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
CID 170682277
2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
CID 58876598
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
2-[4-[[[3-[[[4-(2-prop-2-enoyloxyethyl)phenyl]-propylcarbamoyl]-propylamino]phenyl]-propylcarbamoyl]-propylamino]phenyl]ethyl prop-2-enoate
CID 89252382
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate (CID 22089763) is 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(N(c2ccc(C=C3c4ccccc4-c4ccccc43)cc2)c2cccc(COC(=O)C=C)c2)cc1.
What is the InChIKey of 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
The InChIKey is XOESGUOMDGTVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO4/c1-3-40(43)45-25-24-29-16-20-32(21-17-29)42(34-11-9-10-31(26-34)28-46-41(44)4-2)33-22-18-30(19-23-33)27-39-37-14-7-5-12-35(37)36-13-6-8-15-38(36)39/h3-23,26-27H,1-2,24-25,28H2.
What are the key properties of 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate?
2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate has a molecular weight of 603.72 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(fluoren-9-ylidenemethyl)-N-[3-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 22089763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).