3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen

C40H38N2O8 — CID 145310284

IUPAC3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen
SMILESCOc1ccc(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)c(OC)c1.COc1cccc(OC)c1C(=O)/C=C/c1cc2ccccc2[nH]c1=O.[H][H].[H][H]
InChIInChI=1S/2C20H17NO4.2H2/c1-24-17-8-5-9-18(25-2)19(17)16(22)11-10-14-12-13-6-3-4-7-15(13)21-20(14)23;1-24-15-8-9-16(19(12-15)25-2)18(22)10-7-14-11-13-5-3-4-6-17(13)21-20(14)23;;/h2*3-12H,1-2H3,(H,21,23);2*1H/b11-10+;10-7+;;
InChIKeyZXOPEOLKBPYIKB-ZQCLSPPKSA-N
MW674.75 g/mol
LogP7.37
Rot. Bonds10

About 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen

3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen (PubChem CID 145310284) has the molecular formula C40H38N2O8 and a molecular weight of 674.75 g/mol. Its IUPAC name is 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen.

Molecular Properties

Compound Name3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen
PubChem CID145310284
Molecular FormulaC40H38N2O8
Molecular Weight674.75 g/mol
Exact Mass674.26
IUPAC Name3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen
SMILESCOc1ccc(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)c(OC)c1.COc1cccc(OC)c1C(=O)/C=C/c1cc2ccccc2[nH]c1=O.[H][H].[H][H]
InChIInChI=1S/2C20H17NO4.2H2/c1-24-17-8-5-9-18(25-2)19(17)16(22)11-10-14-12-13-6-3-4-7-15(13)21-20(14)23;1-24-15-8-9-16(19(12-15)25-2)18(22)10-7-14-11-13-5-3-4-6-17(13)21-20(14)23;;/h2*3-12H,1-2H3,(H,21,23);2*1H/b11-10+;10-7+;;
InChIKeyZXOPEOLKBPYIKB-ZQCLSPPKSA-N
XLogP7.37
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 135339943
3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 158522066
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one
CID 170378129
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(Z)-3-(2,6-dichlorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 92909351
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen?
The IUPAC name of 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen (CID 145310284) is 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen.
What is the SMILES notation for 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen?
The canonical SMILES for 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen is COc1ccc(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)c(OC)c1.COc1cccc(OC)c1C(=O)/C=C/c1cc2ccccc2[nH]c1=O.[H][H].[H][H].
What is the InChIKey of 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen?
The InChIKey is ZXOPEOLKBPYIKB-ZQCLSPPKSA-N. The full InChI is InChI=1S/2C20H17NO4.2H2/c1-24-17-8-5-9-18(25-2)19(17)16(22)11-10-14-12-13-6-3-4-7-15(13)21-20(14)23;1-24-15-8-9-16(19(12-15)25-2)18(22)10-7-14-11-13-5-3-4-6-17(13)21-20(14)23;;/h2*3-12H,1-2H3,(H,21,23);2*1H/b11-10+;10-7+;;.
What are the key properties of 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen?
3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen has a molecular weight of 674.75 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;3-[(E)-3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one;molecular hydrogen is sourced from PubChem (CID 145310284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).