6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal

C44H47FO9 — CID 145097161

IUPAC6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(/C=C/C=O)cc2F)cc1.C=CC=O.COCCOC(=O)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H25FO4.C17H18O4.C3H4O/c1-2-24(27)29-17-6-4-3-5-16-28-21-12-10-20(11-13-21)22-14-9-19(8-7-15-26)18-23(22)25;1-19-11-12-21-17(18)15-5-3-13(4-6-15)14-7-9-16(20-2)10-8-14;1-2-3-4/h2,7-15,18H,1,3-6,16-17H2;3-10H,11-12H2,1-2H3;2-3H,1H2/b8-7+;;
InChIKeyJNFIAGOFSMVLLN-MIIBGCIDSA-N
MW738.85 g/mol
LogP8.91
Rot. Bonds19

About 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal

6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal (PubChem CID 145097161) has the molecular formula C44H47FO9 and a molecular weight of 738.85 g/mol. Its IUPAC name is 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal.

Molecular Properties

Compound Name6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal
PubChem CID145097161
Molecular FormulaC44H47FO9
Molecular Weight738.85 g/mol
Exact Mass738.32
IUPAC Name6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(/C=C/C=O)cc2F)cc1.C=CC=O.COCCOC(=O)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H25FO4.C17H18O4.C3H4O/c1-2-24(27)29-17-6-4-3-5-16-28-21-12-10-20(11-13-21)22-14-9-19(8-7-15-26)18-23(22)25;1-19-11-12-21-17(18)15-5-3-13(4-6-15)14-7-9-16(20-2)10-8-14;1-2-3-4/h2,7-15,18H,1,3-6,16-17H2;3-10H,11-12H2,1-2H3;2-3H,1H2/b8-7+;;
InChIKeyJNFIAGOFSMVLLN-MIIBGCIDSA-N
XLogP8.91
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal
CID 145389642
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal?
The IUPAC name of 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal (CID 145097161) is 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal.
What is the SMILES notation for 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal?
The canonical SMILES for 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(/C=C/C=O)cc2F)cc1.C=CC=O.COCCOC(=O)c1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal?
The InChIKey is JNFIAGOFSMVLLN-MIIBGCIDSA-N. The full InChI is InChI=1S/C24H25FO4.C17H18O4.C3H4O/c1-2-24(27)29-17-6-4-3-5-16-28-21-12-10-20(11-13-21)22-14-9-19(8-7-15-26)18-23(22)25;1-19-11-12-21-17(18)15-5-3-13(4-6-15)14-7-9-16(20-2)10-8-14;1-2-3-4/h2,7-15,18H,1,3-6,16-17H2;3-10H,11-12H2,1-2H3;2-3H,1H2/b8-7+;;.
What are the key properties of 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal?
6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal has a molecular weight of 738.85 g/mol, XLogP of 8.91, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal is sourced from PubChem (CID 145097161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).