6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine

C55H55BrFNO4 — CID 145123363

IUPAC6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine
SMILESC/N=C(\C)c1ccc2c(c1)Cc1ccccc1-2.C=CC(=O)OCCCCCCOc1ccc(C(F)Oc2ccc(-c3ccc(-c4ccc(CCC)cc4Br)cc3C=C)cc2)cc1
InChIInChI=1S/C39H40BrFO4.C16H15N/c1-4-11-28-12-22-36(37(40)26-28)32-17-23-35(29(5-2)27-32)30-13-20-34(21-14-30)45-39(41)31-15-18-33(19-16-31)43-24-9-7-8-10-25-44-38(42)6-3;1-11(17-2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16/h5-6,12-23,26-27,39H,2-4,7-11,24-25H2,1H3;3-9H,10H2,1-2H3/b;17-11+
InChIKeyFHTRYDIVDGWGPR-GNKLODFQSA-N
MW892.95 g/mol
LogP14.79
Rot. Bonds18

About 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine

6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine (PubChem CID 145123363) has the molecular formula C55H55BrFNO4 and a molecular weight of 892.95 g/mol. Its IUPAC name is 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine.

Molecular Properties

Compound Name6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine
PubChem CID145123363
Molecular FormulaC55H55BrFNO4
Molecular Weight892.95 g/mol
Exact Mass891.33
IUPAC Name6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine
SMILESC/N=C(\C)c1ccc2c(c1)Cc1ccccc1-2.C=CC(=O)OCCCCCCOc1ccc(C(F)Oc2ccc(-c3ccc(-c4ccc(CCC)cc4Br)cc3C=C)cc2)cc1
InChIInChI=1S/C39H40BrFO4.C16H15N/c1-4-11-28-12-22-36(37(40)26-28)32-17-23-35(29(5-2)27-32)30-13-20-34(21-14-30)45-39(41)31-15-18-33(19-16-31)43-24-9-7-8-10-25-44-38(42)6-3;1-11(17-2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16/h5-6,12-23,26-27,39H,2-4,7-11,24-25H2,1H3;3-9H,10H2,1-2H3/b;17-11+
InChIKeyFHTRYDIVDGWGPR-GNKLODFQSA-N
XLogP14.79
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.95
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
CID 134170063
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172945633
butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate
CID 102525207
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 172965389
[4-[(4-hexylphenoxy)-hydroxymethyl]-2-(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 137419496
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172964318
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine?
The IUPAC name of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine (CID 145123363) is 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine.
What is the SMILES notation for 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine?
The canonical SMILES for 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine is C/N=C(\C)c1ccc2c(c1)Cc1ccccc1-2.C=CC(=O)OCCCCCCOc1ccc(C(F)Oc2ccc(-c3ccc(-c4ccc(CCC)cc4Br)cc3C=C)cc2)cc1.
What is the InChIKey of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine?
The InChIKey is FHTRYDIVDGWGPR-GNKLODFQSA-N. The full InChI is InChI=1S/C39H40BrFO4.C16H15N/c1-4-11-28-12-22-36(37(40)26-28)32-17-23-35(29(5-2)27-32)30-13-20-34(21-14-30)45-39(41)31-15-18-33(19-16-31)43-24-9-7-8-10-25-44-38(42)6-3;1-11(17-2)12-7-8-16-14(9-12)10-13-5-3-4-6-15(13)16/h5-6,12-23,26-27,39H,2-4,7-11,24-25H2,1H3;3-9H,10H2,1-2H3/b;17-11+.
What are the key properties of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine?
6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine has a molecular weight of 892.95 g/mol, XLogP of 14.79, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-ethenylphenyl]phenoxy]-fluoromethyl]phenoxy]hexyl prop-2-enoate;1-(9H-fluoren-2-yl)-N-methylethanimine is sourced from PubChem (CID 145123363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).