3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one

C20H17NO6 — CID 170378129

IUPAC3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3cc(O)c(O)c(OC)c3)c(=O)[nH]c2c1
InChIInChI=1S/C20H17NO6/c1-26-14-5-3-11-7-12(20(25)21-15(11)10-14)4-6-16(22)13-8-17(23)19(24)18(9-13)27-2/h3-10,23-24H,1-2H3,(H,21,25)/b6-4+
InChIKeyNGHZXKZRPMSZGW-GQCTYLIASA-N
MW367.36 g/mol
LogP2.85
Rot. Bonds5

About 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one

3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 170378129) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one
PubChem CID170378129
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3cc(O)c(O)c(OC)c3)c(=O)[nH]c2c1
InChIInChI=1S/C20H17NO6/c1-26-14-5-3-11-7-12(20(25)21-15(11)10-14)4-6-16(22)13-8-17(23)19(24)18(9-13)27-2/h3-10,23-24H,1-2H3,(H,21,25)/b6-4+
InChIKeyNGHZXKZRPMSZGW-GQCTYLIASA-N
XLogP2.85
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(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
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
7-chloro-3-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 67007557
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134148901
3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 158522066
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
1-(4-chlorophenyl)-3-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 54369733
3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
CID 172559228
3-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 34904119

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one (CID 170378129) is 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(/C=C/C(=O)c3cc(O)c(O)c(OC)c3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is NGHZXKZRPMSZGW-GQCTYLIASA-N. The full InChI is InChI=1S/C20H17NO6/c1-26-14-5-3-11-7-12(20(25)21-15(11)10-14)4-6-16(22)13-8-17(23)19(24)18(9-13)27-2/h3-10,23-24H,1-2H3,(H,21,25)/b6-4+.
What are the key properties of 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one?
3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 367.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)-3-oxoprop-1-enyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 170378129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).