ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate

C23H20F2O4 — CID 175894915

IUPACethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
SMILESCCOC(=O)CC(C(=O)/C=C/c1ccc(F)cc1)=C(O)C=Cc1ccc(F)cc1
InChIInChI=1S/C23H20F2O4/c1-2-29-23(28)15-20(21(26)13-7-16-3-9-18(24)10-4-16)22(27)14-8-17-5-11-19(25)12-6-17/h3-14,26H,2,15H2,1H3/b13-7?,14-8+,21-20?
InChIKeyLKBASGBIYGSEKZ-AOJGTOPASA-N
MW398.41 g/mol
LogP5.03
Rot. Bonds8

About ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate

ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate (PubChem CID 175894915) has the molecular formula C23H20F2O4 and a molecular weight of 398.41 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
PubChem CID175894915
Molecular FormulaC23H20F2O4
Molecular Weight398.41 g/mol
Exact Mass398.13
IUPAC Nameethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
SMILESCCOC(=O)CC(C(=O)/C=C/c1ccc(F)cc1)=C(O)C=Cc1ccc(F)cc1
InChIInChI=1S/C23H20F2O4/c1-2-29-23(28)15-20(21(26)13-7-16-3-9-18(24)10-4-16)22(27)14-8-17-5-11-19(25)12-6-17/h3-14,26H,2,15H2,1H3/b13-7?,14-8+,21-20?
InChIKeyLKBASGBIYGSEKZ-AOJGTOPASA-N
XLogP5.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
CID 168866692
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
6-(3,4-dimethoxyphenyl)-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoic acid
CID 175894830
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 5-(4-bromophenyl)-3-oxopent-4-enoate
CID 54174182
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
ethyl (E)-3,5-dioxo-7-phenylhept-6-enoate
CID 14222370
ethyl (E,3E)-3-benzylidene-5-phenylpent-4-enoate
CID 101488319
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
CID 154456098

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate (CID 175894915) is ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate is CCOC(=O)CC(C(=O)/C=C/c1ccc(F)cc1)=C(O)C=Cc1ccc(F)cc1.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
The InChIKey is LKBASGBIYGSEKZ-AOJGTOPASA-N. The full InChI is InChI=1S/C23H20F2O4/c1-2-29-23(28)15-20(21(26)13-7-16-3-9-18(24)10-4-16)22(27)14-8-17-5-11-19(25)12-6-17/h3-14,26H,2,15H2,1H3/b13-7?,14-8+,21-20?.
What are the key properties of ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate?
ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate has a molecular weight of 398.41 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate is sourced from PubChem (CID 175894915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).