ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate

C28H36FNO2 — CID 57009589

IUPACethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NCCCCCCCCCC=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H36FNO2/c1-2-32-28(31)22-17-25-15-20-27(21-16-25)30-23-11-9-7-5-3-4-6-8-10-12-24-13-18-26(29)19-14-24/h10,12-22,30H,2-9,11,23H2,1H3
InChIKeyMDSFTOFZFZQYBE-UHFFFAOYSA-N
MW437.60 g/mol
LogP7.65
Rot. Bonds15

About ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate

ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate (PubChem CID 57009589) has the molecular formula C28H36FNO2 and a molecular weight of 437.60 g/mol. Its IUPAC name is ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate
PubChem CID57009589
Molecular FormulaC28H36FNO2
Molecular Weight437.60 g/mol
Exact Mass437.27
IUPAC Nameethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NCCCCCCCCCC=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H36FNO2/c1-2-32-28(31)22-17-25-15-20-27(21-16-25)30-23-11-9-7-5-3-4-6-8-10-12-24-13-18-26(29)19-14-24/h10,12-22,30H,2-9,11,23H2,1H3
InChIKeyMDSFTOFZFZQYBE-UHFFFAOYSA-N
XLogP7.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
Ethyl 3-(4-(dimethylamino)phenyl)acrylate
CID 5376237
(2-anilino-2-oxoethyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2348320
(E)-3-(2-fluorophenyl)-N-[4-[(2-methylidene-5-oxofuran-3-yl)methyl]phenyl]prop-2-enamide
CID 137659044
(E)-3-(4-fluorophenyl)-N-[4-[(2-methylidene-5-oxofuran-3-yl)methyl]phenyl]prop-2-enamide
CID 137659087
Diethyl [(biphenyl-4-ylamino)methylidene]propanedioate
CID 16102646
3-Pyridinecarboxylic acid, 1,2,5,6-tetahydro-4-(phenylamino)-1-(2-phenylethyl)-, ethyl ester, monohydrochloride
CID 3076328
Phenethylamine, N-(p-(dimethylamino)benzyl)-, maleate
CID 6446931
Ethyl 2-cyano-3-[(4-ethylphenyl)amino]prop-2-enoate
CID 5377084
ethyl (Z)-2-cyano-3-(4-phenylanilino)prop-2-enoate
CID 16102643
(E)-3-(3-fluorophenyl)-N-[4-[(5-oxo-2H-furan-3-yl)methyl]phenyl]prop-2-enamide
CID 137636576
(E)-3-(3-fluorophenyl)-N-[4-[(2-methylidene-5-oxofuran-3-yl)methyl]phenyl]prop-2-enamide
CID 137636620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate (CID 57009589) is ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NCCCCCCCCCC=Cc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate?
The InChIKey is MDSFTOFZFZQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO2/c1-2-32-28(31)22-17-25-15-20-27(21-16-25)30-23-11-9-7-5-3-4-6-8-10-12-24-13-18-26(29)19-14-24/h10,12-22,30H,2-9,11,23H2,1H3.
What are the key properties of ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate?
ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate has a molecular weight of 437.60 g/mol, XLogP of 7.65, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[11-(4-fluorophenyl)undec-10-enylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 57009589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).