(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H14F3NO3 — CID 108804960

IUPAC(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C20H14F3NO3/c1-12-2-8-17-16(10-12)19(26)13(11-27-17)3-9-18(25)24-15-6-4-14(5-7-15)20(21,22)23/h2-11H,1H3,(H,24,25)/b9-3+
InChIKeyALMBUGZXGBFAPP-YCRREMRBSA-N
MW373.33 g/mol
LogP4.77
Rot. Bonds3

About (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108804960) has the molecular formula C20H14F3NO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108804960
Molecular FormulaC20H14F3NO3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Name(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc2occ(/C=C/C(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)c2c1
InChIInChI=1S/C20H14F3NO3/c1-12-2-8-17-16(10-12)19(26)13(11-27-17)3-9-18(25)24-15-6-4-14(5-7-15)20(21,22)23/h2-11H,1H3,(H,24,25)/b9-3+
InChIKeyALMBUGZXGBFAPP-YCRREMRBSA-N
XLogP4.77
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804986
(E)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108793083
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 108743714
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 108804960) is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)c2c1.
What is the InChIKey of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ALMBUGZXGBFAPP-YCRREMRBSA-N. The full InChI is InChI=1S/C20H14F3NO3/c1-12-2-8-17-16(10-12)19(26)13(11-27-17)3-9-18(25)24-15-6-4-14(5-7-15)20(21,22)23/h2-11H,1H3,(H,24,25)/b9-3+.
What are the key properties of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 373.33 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108804960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).