(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one

C22H21FO4 — CID 71544850

IUPAC(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1F
InChIInChI=1S/C22H21FO4/c1-4-26-20-13-14(5-8-17(20)23)6-9-18(24)15-7-10-19-16(21(15)25)11-12-22(2,3)27-19/h5-13,25H,4H2,1-3H3/b9-6+
InChIKeyJTDMGKPEDVEHCR-RMKNXTFCSA-N
MW368.40 g/mol
LogP5.01
Rot. Bonds5

About (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one

(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one (PubChem CID 71544850) has the molecular formula C22H21FO4 and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
PubChem CID71544850
Molecular FormulaC22H21FO4
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1F
InChIInChI=1S/C22H21FO4/c1-4-26-20-13-14(5-8-17(20)23)6-9-18(24)15-7-10-19-16(21(15)25)11-12-22(2,3)27-19/h5-13,25H,4H2,1-3H3/b9-6+
InChIKeyJTDMGKPEDVEHCR-RMKNXTFCSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925583
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 102511796
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8832416
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 123518143
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one (CID 71544850) is (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1F.
What is the InChIKey of (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The InChIKey is JTDMGKPEDVEHCR-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21FO4/c1-4-26-20-13-14(5-8-17(20)23)6-9-18(24)15-7-10-19-16(21(15)25)11-12-22(2,3)27-19/h5-13,25H,4H2,1-3H3/b9-6+.
What are the key properties of (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one has a molecular weight of 368.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 71544850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).