(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide

C28H24F3NO3 — CID 168864607

IUPAC(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc3c(c(-c4cccc(C(F)(F)F)c4)c2)OC(C)(C)C=C3)cc1
InChIInChI=1S/C28H24F3NO3/c1-27(2)14-13-20-15-18(7-12-25(33)32-22-8-10-23(34-3)11-9-22)16-24(26(20)35-27)19-5-4-6-21(17-19)28(29,30)31/h4-17H,1-3H3,(H,32,33)/b12-7+
InChIKeyJJEIKMPIWKJXDQ-KPKJPENVSA-N
MW479.50 g/mol
LogP7.22
Rot. Bonds5

About (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 168864607) has the molecular formula C28H24F3NO3 and a molecular weight of 479.50 g/mol. Its IUPAC name is (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID168864607
Molecular FormulaC28H24F3NO3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2cc3c(c(-c4cccc(C(F)(F)F)c4)c2)OC(C)(C)C=C3)cc1
InChIInChI=1S/C28H24F3NO3/c1-27(2)14-13-20-15-18(7-12-25(33)32-22-8-10-23(34-3)11-9-22)16-24(26(20)35-27)19-5-4-6-21(17-19)28(29,30)31/h4-17H,1-3H3,(H,32,33)/b12-7+
InChIKeyJJEIKMPIWKJXDQ-KPKJPENVSA-N
XLogP7.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 57.22
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-(4-methoxyphenyl)-3-[8-(3-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864585
(E)-N-(4-hydroxyphenyl)-3-[8-(4-methoxyphenyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864587
(E)-N-(4-methoxyphenyl)-3-[8-(6-methoxy-3-pyridinyl)-2,2-dimethylchromen-6-yl]prop-2-enamide
CID 168864594
3-(2,2-dimethyl-8-pyridin-3-ylchromen-6-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 175887990
(E)-3-(3-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684281
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(E)-2-cyano-N-(4-methoxyphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
CID 18863333
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
N-(4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2887493
(E)-3-(4-methoxyphenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 886765
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 168864607) is (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2cc3c(c(-c4cccc(C(F)(F)F)c4)c2)OC(C)(C)C=C3)cc1.
What is the InChIKey of (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is JJEIKMPIWKJXDQ-KPKJPENVSA-N. The full InChI is InChI=1S/C28H24F3NO3/c1-27(2)14-13-20-15-18(7-12-25(33)32-22-8-10-23(34-3)11-9-22)16-24(26(20)35-27)19-5-4-6-21(17-19)28(29,30)31/h4-17H,1-3H3,(H,32,33)/b12-7+.
What are the key properties of (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 479.50 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,2-dimethyl-8-[3-(trifluoromethyl)phenyl]chromen-6-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 168864607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).