[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate

C55H48N2O8 — CID 58385641

IUPAC[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(COC(=O)C=C)cc4)c4ccc(COC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C55H48N2O8/c1-7-51(58)62-33-37-11-19-41(20-12-37)56(42-21-13-38(14-22-42)34-63-52(59)8-2)45-27-29-47-48-30-28-46(32-50(48)55(5,6)49(47)31-45)57(43-23-15-39(16-24-43)35-64-53(60)9-3)44-25-17-40(18-26-44)36-65-54(61)10-4/h7-32H,1-4,33-36H2,5-6H3
InChIKeyZJLFBPYTPSEHPU-UHFFFAOYSA-N
MW864.99 g/mol
LogP11.85
Rot. Bonds18

About [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate

[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate (PubChem CID 58385641) has the molecular formula C55H48N2O8 and a molecular weight of 864.99 g/mol. Its IUPAC name is [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
PubChem CID58385641
Molecular FormulaC55H48N2O8
Molecular Weight864.99 g/mol
Exact Mass864.34
IUPAC Name[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(COC(=O)C=C)cc4)c4ccc(COC(=O)C=C)cc4)ccc2-3)cc1
InChIInChI=1S/C55H48N2O8/c1-7-51(58)62-33-37-11-19-41(20-12-37)56(42-21-13-38(14-22-42)34-63-52(59)8-2)45-27-29-47-48-30-28-46(32-50(48)55(5,6)49(47)31-45)57(43-23-15-39(16-24-43)35-64-53(60)9-3)44-25-17-40(18-26-44)36-65-54(61)10-4/h7-32H,1-4,33-36H2,5-6H3
InChIKeyZJLFBPYTPSEHPU-UHFFFAOYSA-N
XLogP11.85
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[N-[9,9-dimethyl-7-[4-(2-methylprop-2-enoyloxymethyl)-N-[4-(2-methylprop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(2-methylprop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59392167
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
CID 58937618
1-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(1-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate
CID 89094804
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094
[4-[N-(3-butyl-4-methylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 89328506
[4-[[N-methyl-4-[[4-[methyl-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]amino]phenyl]methoxymethyl]anilino]methyl]phenyl]methyl prop-2-enoate
CID 22089953
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
CID 59935337
[4-(4-methyl-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]anilino)phenyl]methanol;[4-(4-methyl-N-[4-[(E)-2-[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl]ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate;prop-2-enoyl chloride
CID 90823968

Frequently Asked Questions

What is the IUPAC name of [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate (CID 58385641) is [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(COC(=O)C=C)cc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc(COC(=O)C=C)cc4)c4ccc(COC(=O)C=C)cc4)ccc2-3)cc1.
What is the InChIKey of [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate?
The InChIKey is ZJLFBPYTPSEHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N2O8/c1-7-51(58)62-33-37-11-19-41(20-12-37)56(42-21-13-38(14-22-42)34-63-52(59)8-2)45-27-29-47-48-30-28-46(32-50(48)55(5,6)49(47)31-45)57(43-23-15-39(16-24-43)35-64-53(60)9-3)44-25-17-40(18-26-44)36-65-54(61)10-4/h7-32H,1-4,33-36H2,5-6H3.
What are the key properties of [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate?
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate has a molecular weight of 864.99 g/mol, XLogP of 11.85, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 58385641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).