(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one

C31H26F3NO3 — CID 90670520

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3C(F)(F)F)c3ccccc23)c2c1C=CC(C)(C)O2
InChIInChI=1S/C31H26F3NO3/c1-30(2)17-16-24-28(37-3)15-13-23(29(24)38-30)27(36)14-12-20-18-35(26-11-7-5-9-22(20)26)19-21-8-4-6-10-25(21)31(32,33)34/h4-18H,19H2,1-3H3/b14-12+
InChIKeyMMVYDRCKTQFWOP-WYMLVPIESA-N
MW517.55 g/mol
LogP7.80
Rot. Bonds6

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one (PubChem CID 90670520) has the molecular formula C31H26F3NO3 and a molecular weight of 517.55 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one
PubChem CID90670520
Molecular FormulaC31H26F3NO3
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3C(F)(F)F)c3ccccc23)c2c1C=CC(C)(C)O2
InChIInChI=1S/C31H26F3NO3/c1-30(2)17-16-24-28(37-3)15-13-23(29(24)38-30)27(36)14-12-20-18-35(26-11-7-5-9-22(20)26)19-21-8-4-6-10-25(21)31(32,33)34/h4-18H,19H2,1-3H3/b14-12+
InChIKeyMMVYDRCKTQFWOP-WYMLVPIESA-N
XLogP7.80
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one (CID 90670520) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(Cc3ccccc3C(F)(F)F)c3ccccc23)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
The InChIKey is MMVYDRCKTQFWOP-WYMLVPIESA-N. The full InChI is InChI=1S/C31H26F3NO3/c1-30(2)17-16-24-28(37-3)15-13-23(29(24)38-30)27(36)14-12-20-18-35(26-11-7-5-9-22(20)26)19-21-8-4-6-10-25(21)31(32,33)34/h4-18H,19H2,1-3H3/b14-12+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one has a molecular weight of 517.55 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 90670520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).