(E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one

C28H19ClF2N4O3 — CID 52948762

IUPAC(E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)cc2F)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1
InChIInChI=1S/C28H19ClF2N4O3/c1-37-28-12-18(26(36)8-3-17-2-6-20(30)14-23(17)31)4-9-27(28)38-16-21-15-35(34-33-21)25-10-11-32-24-13-19(29)5-7-22(24)25/h2-15H,16H2,1H3/b8-3+
InChIKeyRATDZHSVKWFBDH-FPYGCLRLSA-N
MW532.93 g/mol
LogP6.23
Rot. Bonds8

About (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one

(E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 52948762) has the molecular formula C28H19ClF2N4O3 and a molecular weight of 532.93 g/mol. Its IUPAC name is (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID52948762
Molecular FormulaC28H19ClF2N4O3
Molecular Weight532.93 g/mol
Exact Mass532.11
IUPAC Name(E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2ccc(F)cc2F)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1
InChIInChI=1S/C28H19ClF2N4O3/c1-37-28-12-18(26(36)8-3-17-2-6-20(30)14-23(17)31)4-9-27(28)38-16-21-15-35(34-33-21)25-10-11-32-24-13-19(29)5-7-22(24)25/h2-15H,16H2,1H3/b8-3+
InChIKeyRATDZHSVKWFBDH-FPYGCLRLSA-N
XLogP6.23
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.93
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 52945683
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
(E)-1-(4-chlorophenyl)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19551287
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916
7-[[1-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711277
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 7973436
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
5-[[2-(4-chlorobenzoyl)-1-benzofuran-5-yl]methyl]-2-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]benzaldehyde
CID 169409778

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one (CID 52948762) is (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(F)cc2F)ccc1OCc1cn(-c2ccnc3cc(Cl)ccc23)nn1.
What is the InChIKey of (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is RATDZHSVKWFBDH-FPYGCLRLSA-N. The full InChI is InChI=1S/C28H19ClF2N4O3/c1-37-28-12-18(26(36)8-3-17-2-6-20(30)14-23(17)31)4-9-27(28)38-16-21-15-35(34-33-21)25-10-11-32-24-13-19(29)5-7-22(24)25/h2-15H,16H2,1H3/b8-3+.
What are the key properties of (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 532.93 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-3-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52948762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).