(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C24H21F3O4 — CID 3455660

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)C=Cc3cccc(C(F)(F)F)c3)c2cc1C(C)C
InChIInChI=1S/C24H21F3O4/c1-14(2)19-12-20-17(11-23(29)31-21(20)9-15(19)3)13-30-22(28)8-7-16-5-4-6-18(10-16)24(25,26)27/h4-12,14H,13H2,1-3H3
InChIKeyBPTIDWOGNWLMJD-UHFFFAOYSA-N
MW430.42 g/mol
LogP6.00
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 3455660) has the molecular formula C24H21F3O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID3455660
Molecular FormulaC24H21F3O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1cc2oc(=O)cc(COC(=O)C=Cc3cccc(C(F)(F)F)c3)c2cc1C(C)C
InChIInChI=1S/C24H21F3O4/c1-14(2)19-12-20-17(11-23(29)31-21(20)9-15(19)3)13-30-22(28)8-7-16-5-4-6-18(10-16)24(25,26)27/h4-12,14H,13H2,1-3H3
InChIKeyBPTIDWOGNWLMJD-UHFFFAOYSA-N
XLogP6.00
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736380
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(6,7-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812129
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013797
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812036
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718271
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 3455660) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is Cc1cc2oc(=O)cc(COC(=O)C=Cc3cccc(C(F)(F)F)c3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BPTIDWOGNWLMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4/c1-14(2)19-12-20-17(11-23(29)31-21(20)9-15(19)3)13-30-22(28)8-7-16-5-4-6-18(10-16)24(25,26)27/h4-12,14H,13H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 430.42 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3455660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).