(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one

C22H20ClNO3 — CID 170558366

IUPAC(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one
SMILESCOCc1cc(COC)c(Cl)c(C(=O)/C=C/c2cnc3ccccc3c2)c1
InChIInChI=1S/C22H20ClNO3/c1-26-13-16-10-18(14-27-2)22(23)19(11-16)21(25)8-7-15-9-17-5-3-4-6-20(17)24-12-15/h3-12H,13-14H2,1-2H3/b8-7+
InChIKeyLUXTYGHSCAHSFA-BQYQJAHWSA-N
MW381.86 g/mol
LogP5.08
Rot. Bonds7

About (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one

(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one (PubChem CID 170558366) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one
PubChem CID170558366
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one
SMILESCOCc1cc(COC)c(Cl)c(C(=O)/C=C/c2cnc3ccccc3c2)c1
InChIInChI=1S/C22H20ClNO3/c1-26-13-16-10-18(14-27-2)22(23)19(11-16)21(25)8-7-15-9-17-5-3-4-6-20(17)24-12-15/h3-12H,13-14H2,1-2H3/b8-7+
InChIKeyLUXTYGHSCAHSFA-BQYQJAHWSA-N
XLogP5.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.08
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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Related Compounds

(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 170558387
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
(E)-1-(4-ethoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 11833608
(E)-3-quinolin-3-ylprop-2-enoate
CID 6986523
3-[(E)-2-methoxyethenyl]quinoline
CID 13227319
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one
CID 58442633
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-quinolin-3-ylprop-2-en-1-one
CID 68508197
4-(methoxymethyl)-N-quinolin-3-ylbenzamide
CID 18153378
(E)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-quinolin-3-ylprop-2-en-1-one
CID 10473638
(E)-2-methyl-4-quinolin-3-ylbut-3-en-2-ol
CID 134838021
3-[(E)-3,3-dimethoxyprop-1-enyl]quinoline
CID 59873189
ethane;(E)-3-quinolin-3-ylprop-2-en-1-ol
CID 142035517

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one (CID 170558366) is (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one is COCc1cc(COC)c(Cl)c(C(=O)/C=C/c2cnc3ccccc3c2)c1.
What is the InChIKey of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one?
The InChIKey is LUXTYGHSCAHSFA-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-26-13-16-10-18(14-27-2)22(23)19(11-16)21(25)8-7-15-9-17-5-3-4-6-20(17)24-12-15/h3-12H,13-14H2,1-2H3/b8-7+.
What are the key properties of (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one?
(E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one has a molecular weight of 381.86 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-chloro-3,5-bis(methoxymethyl)phenyl]-3-quinolin-3-ylprop-2-en-1-one is sourced from PubChem (CID 170558366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).