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

C30H22Cl2F3NO5 — CID 10282279

IUPACethyl (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)oc3cc(Cl)c(C)cc23)c1
InChIInChI=1S/C30H22Cl2F3NO5/c1-3-40-27(38)10-7-17-5-4-6-18(12-17)28-20-11-16(2)23(32)15-25(20)41-29(39)21(28)14-26(37)36-24-9-8-19(31)13-22(24)30(33,34)35/h4-13,15H,3,14H2,1-2H3,(H,36,37)/b10-7+
InChIKeyKABJFAJHDDDLCD-JXMROGBWSA-N
MW604.41 g/mol
LogP7.85
Rot. Bonds7

About 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

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 (PubChem CID 10282279) has the molecular formula C30H22Cl2F3NO5 and a molecular weight of 604.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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 CID10282279
Molecular FormulaC30H22Cl2F3NO5
Molecular Weight604.41 g/mol
Exact Mass603.08
IUPAC Nameethyl (E)-3-[3-[7-chloro-3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)oc3cc(Cl)c(C)cc23)c1
InChIInChI=1S/C30H22Cl2F3NO5/c1-3-40-27(38)10-7-17-5-4-6-18(12-17)28-20-11-16(2)23(32)15-25(20)41-29(39)21(28)14-26(37)36-24-9-8-19(31)13-22(24)30(33,34)35/h4-13,15H,3,14H2,1-2H3,(H,36,37)/b10-7+
InChIKeyKABJFAJHDDDLCD-JXMROGBWSA-N
XLogP7.85
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.41
LogP ≤ 57.85
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

(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
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
2-[6-chloro-4-(3-chlorophenyl)-7-methyl-2-oxochromen-3-yl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 10187202
(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
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-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 87840786
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
ethyl 2-[4-(3-bromophenyl)-7-chloro-6-methyl-2-oxochromen-3-yl]acetate
CID 54752976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/c1cccc(-c2c(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(=O)oc3cc(Cl)c(C)cc23)c1.
What is the InChIKey of 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?
The InChIKey is KABJFAJHDDDLCD-JXMROGBWSA-N. The full InChI is InChI=1S/C30H22Cl2F3NO5/c1-3-40-27(38)10-7-17-5-4-6-18(12-17)28-20-11-16(2)23(32)15-25(20)41-29(39)21(28)14-26(37)36-24-9-8-19(31)13-22(24)30(33,34)35/h4-13,15H,3,14H2,1-2H3,(H,36,37)/b10-7+.
What are the key properties of 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?
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 has a molecular weight of 604.41 g/mol, XLogP of 7.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10282279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).