(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate

C28H17Cl2F3NO5- — CID 22267203

IUPAC(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
SMILESCc1cc2c(-c3cccc(/C=C/C(=O)[O-])c3)c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)oc2cc1Cl
InChIInChI=1S/C28H18Cl2F3NO5/c1-14-9-18-23(13-21(14)30)39-27(38)19(26(18)16-4-2-3-15(10-16)5-8-25(36)37)12-24(35)34-22-7-6-17(29)11-20(22)28(31,32)33/h2-11,13H,12H2,1H3,(H,34,35)(H,36,37)/p-1/b8-5+
InChIKeyZBWCJODWCYEYBM-VMPITWQZSA-M
MW575.35 g/mol
LogP6.04
Rot. Bonds6

About (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate

(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate (PubChem CID 22267203) has the molecular formula C28H17Cl2F3NO5- and a molecular weight of 575.35 g/mol. Its IUPAC name is (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
PubChem CID22267203
Molecular FormulaC28H17Cl2F3NO5-
Molecular Weight575.35 g/mol
Exact Mass574.04
IUPAC Name(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
SMILESCc1cc2c(-c3cccc(/C=C/C(=O)[O-])c3)c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)oc2cc1Cl
InChIInChI=1S/C28H18Cl2F3NO5/c1-14-9-18-23(13-21(14)30)39-27(38)19(26(18)16-4-2-3-15(10-16)5-8-25(36)37)12-24(35)34-22-7-6-17(29)11-20(22)28(31,32)33/h2-11,13H,12H2,1H3,(H,34,35)(H,36,37)/p-1/b8-5+
InChIKeyZBWCJODWCYEYBM-VMPITWQZSA-M
XLogP6.04
TPSA99.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.35
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 10282279
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 10187202
amino 3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
CID 76600686
(2E,4E)-5-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]penta-2,4-dienoic acid
CID 23031782
2-[7-chloro-4-(3-chlorophenyl)-6-methyl-2-oxochromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267268
2-[bis(hydroxymethyl)amino]ethanol;3-[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 173118504
2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 87840786
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate
CID 58938251
ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate
CID 58938249
2-[7-chloro-6-[[4-(3-methylphenyl)piperidin-1-yl]methyl]-2-oxo-4-phenylchromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 22267295
2-(7-chloro-6-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]acetamide
CID 87932138
2-(6-bromo-7-methyl-2-oxo-4-phenylchromen-3-yl)-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 22267271

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate (CID 22267203) is (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate is Cc1cc2c(-c3cccc(/C=C/C(=O)[O-])c3)c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)oc2cc1Cl.
What is the InChIKey of (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate?
The InChIKey is ZBWCJODWCYEYBM-VMPITWQZSA-M. The full InChI is InChI=1S/C28H18Cl2F3NO5/c1-14-9-18-23(13-21(14)30)39-27(38)19(26(18)16-4-2-3-15(10-16)5-8-25(36)37)12-24(35)34-22-7-6-17(29)11-20(22)28(31,32)33/h2-11,13H,12H2,1H3,(H,34,35)(H,36,37)/p-1/b8-5+.
What are the key properties of (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate?
(E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate has a molecular weight of 575.35 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 22267203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).