6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate

C38H38BrF2NO4 — CID 134170063

IUPAC6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(-c2ccc(CCC)cc2Br)ccc1-c1ccc(OC(F)(F)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C38H38BrF2NO4/c1-3-9-27-10-20-35(36(39)24-27)29-13-21-34(30(25-29)26-42)28-11-16-33(17-12-28)46-38(40,41)31-14-18-32(19-15-31)44-22-7-5-6-8-23-45-37(43)4-2/h4,10-21,24-26,42H,2-3,5-9,22-23H2,1H3/b42-26+
InChIKeyJTFWMIRYCLGWDH-OOWNWPBNSA-N
MW690.63 g/mol
LogP10.53
Rot. Bonds17

About 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate

6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate (PubChem CID 134170063) has the molecular formula C38H38BrF2NO4 and a molecular weight of 690.63 g/mol. Its IUPAC name is 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
PubChem CID134170063
Molecular FormulaC38H38BrF2NO4
Molecular Weight690.63 g/mol
Exact Mass689.20
IUPAC Name6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(-c2ccc(CCC)cc2Br)ccc1-c1ccc(OC(F)(F)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C38H38BrF2NO4/c1-3-9-27-10-20-35(36(39)24-27)29-13-21-34(30(25-29)26-42)28-11-16-33(17-12-28)46-38(40,41)31-14-18-32(19-15-31)44-22-7-5-6-8-23-45-37(43)4-2/h4,10-21,24-26,42H,2-3,5-9,22-23H2,1H3/b42-26+
InChIKeyJTFWMIRYCLGWDH-OOWNWPBNSA-N
XLogP10.53
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.63
LogP ≤ 510.53
H-Bond Donors ≤ 51
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'}

Analyze 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146236
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
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
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2,5-dimethanimidoylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235672
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate
CID 145109693
6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 54436164

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate (CID 134170063) is 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate is [H]/N=C/c1cc(-c2ccc(CCC)cc2Br)ccc1-c1ccc(OC(F)(F)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is JTFWMIRYCLGWDH-OOWNWPBNSA-N. The full InChI is InChI=1S/C38H38BrF2NO4/c1-3-9-27-10-20-35(36(39)24-27)29-13-21-34(30(25-29)26-42)28-11-16-33(17-12-28)46-38(40,41)31-14-18-32(19-15-31)44-22-7-5-6-8-23-45-37(43)4-2/h4,10-21,24-26,42H,2-3,5-9,22-23H2,1H3/b42-26+.
What are the key properties of 6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate?
6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 690.63 g/mol, XLogP of 10.53, 17 rotatable bonds, 1 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-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 134170063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).