ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate

C44H54F2O5 — CID 153224398

IUPACethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(CC(C)C)C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCC
InChIInChI=1S/C44H54F2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(47)31-36(30-34(3)4)43(48)51-42-29-26-35(32-40(42)44(49)50-6-2)39-28-27-37(45)33-41(39)46/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,32-34,36H,5-6,9,12,15,18,21,24-25,30-31H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyWOHKBOKKDPNGFU-XTJKPUCJSA-N
MW700.91 g/mol
LogP11.81
Rot. Bonds23

About ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate

ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate (PubChem CID 153224398) has the molecular formula C44H54F2O5 and a molecular weight of 700.91 g/mol. Its IUPAC name is ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate
PubChem CID153224398
Molecular FormulaC44H54F2O5
Molecular Weight700.91 g/mol
Exact Mass700.39
IUPAC Nameethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(CC(C)C)C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCC
InChIInChI=1S/C44H54F2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(47)31-36(30-34(3)4)43(48)51-42-29-26-35(32-40(42)44(49)50-6-2)39-28-27-37(45)33-41(39)46/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,32-34,36H,5-6,9,12,15,18,21,24-25,30-31H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyWOHKBOKKDPNGFU-XTJKPUCJSA-N
XLogP11.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.91
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate with MolForge

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Related Compounds

[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 59193318
2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]-4-(trifluoromethyl)benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyloxy]benzoate;ethyl 5-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxybenzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-4-methylpentanoyl]oxy-4-(trifluoromethyl)benzoate;ethyl 2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-phenylpropanoyl]oxybenzoate;methane
CID 161316724
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
CID 160583710
2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride
CID 90419150
2-[5-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-(2-methylpropyl)-4-oxoheptanoyl]oxybenzoic acid
CID 160625456
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
2-[2-(2-methylpropyl)-5-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-4-oxoheptanoyl]oxybenzoic acid
CID 161185465
3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
CID 59193242
5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid
CID 159882630

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate?
The IUPAC name of ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate (CID 153224398) is ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate.
What is the SMILES notation for ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate?
The canonical SMILES for ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CC(CC(C)C)C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate?
The InChIKey is WOHKBOKKDPNGFU-XTJKPUCJSA-N. The full InChI is InChI=1S/C44H54F2O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(47)31-36(30-34(3)4)43(48)51-42-29-26-35(32-40(42)44(49)50-6-2)39-28-27-37(45)33-41(39)46/h7-8,10-11,13-14,16-17,19-20,22-23,26-29,32-34,36H,5-6,9,12,15,18,21,24-25,30-31H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate?
ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate has a molecular weight of 700.91 g/mol, XLogP of 11.81, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate is sourced from PubChem (CID 153224398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).