(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

C19H13BrF2N2O2 — CID 6211464

IUPAC(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)c2cccnc12)c1cccc(OC(F)F)c1
InChIInChI=1S/C19H13BrF2N2O2/c20-15-6-7-16(18-14(15)5-2-9-24-18)23-10-8-17(25)12-3-1-4-13(11-12)26-19(21)22/h1-11,19,23H/b10-8+
InChIKeyISRSIUXYUKKAML-CSKARUKUSA-N
MW419.23 g/mol
LogP5.41
Rot. Bonds6

About (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one

(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 6211464) has the molecular formula C19H13BrF2N2O2 and a molecular weight of 419.23 g/mol. Its IUPAC name is (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID6211464
Molecular FormulaC19H13BrF2N2O2
Molecular Weight419.23 g/mol
Exact Mass418.01
IUPAC Name(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/Nc1ccc(Br)c2cccnc12)c1cccc(OC(F)F)c1
InChIInChI=1S/C19H13BrF2N2O2/c20-15-6-7-16(18-14(15)5-2-9-24-18)23-10-8-17(25)12-3-1-4-13(11-12)26-19(21)22/h1-11,19,23H/b10-8+
InChIKeyISRSIUXYUKKAML-CSKARUKUSA-N
XLogP5.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
3-[(5-bromo-2-pyridinyl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775877
methyl (E)-3-(5-bromoquinolin-8-yl)prop-2-enoate
CID 112618007
[3-(difluoromethoxy)phenyl]-(6-methyl-3-pyridinyl)methanone
CID 114971543
1-(5-bromoquinolin-8-yl)-3-(3-fluorophenyl)urea
CID 35286932
3-(difluoromethoxy)-N-(3-methyl-2-pyridinyl)benzamide
CID 35032050
3-bromo-N-[3-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 107518301
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
N-(4-amino-2-bromophenyl)-3-(difluoromethoxy)benzamide
CID 43549460
[3-(difluoromethoxy)phenyl]-pyridin-3-ylmethanone
CID 114963185
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 6211464) is (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/Nc1ccc(Br)c2cccnc12)c1cccc(OC(F)F)c1.
What is the InChIKey of (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ISRSIUXYUKKAML-CSKARUKUSA-N. The full InChI is InChI=1S/C19H13BrF2N2O2/c20-15-6-7-16(18-14(15)5-2-9-24-18)23-10-8-17(25)12-3-1-4-13(11-12)26-19(21)22/h1-11,19,23H/b10-8+.
What are the key properties of (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 419.23 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5-bromoquinolin-8-yl)amino]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6211464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).