(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one

C21H17NO3 — CID 58442633

IUPAC(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cnc3ccccc3c2)ccc1O
InChIInChI=1S/C21H17NO3/c1-25-21-13-15(8-11-20(21)24)6-9-18(23)10-7-16-12-17-4-2-3-5-19(17)22-14-16/h2-14,24H,1H3/b9-6+,10-7+
InChIKeyHNSMZOFFPAGJJX-KZZDLZNXSA-N
MW331.37 g/mol
LogP4.24
Rot. Bonds5

About (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one

(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one (PubChem CID 58442633) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one
PubChem CID58442633
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cnc3ccccc3c2)ccc1O
InChIInChI=1S/C21H17NO3/c1-25-21-13-15(8-11-20(21)24)6-9-18(23)10-7-16-12-17-4-2-3-5-19(17)22-14-16/h2-14,24H,1H3/b9-6+,10-7+
InChIKeyHNSMZOFFPAGJJX-KZZDLZNXSA-N
XLogP4.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one with MolForge

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
3-(4-hydroxy-3-methoxyphenyl)-1-(4-phenylquinolin-3-yl)prop-2-en-1-one
CID 66906700
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 127040112
1-(4-hydroxy-3-methoxyphenyl)-7-pyridin-2-ylhepta-1,6-diene-3,5-dione
CID 68555102
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-3-quinolin-3-ylprop-2-enoate
CID 6986523
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
CID 173037337

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one (CID 58442633) is (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cnc3ccccc3c2)ccc1O.
What is the InChIKey of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one?
The InChIKey is HNSMZOFFPAGJJX-KZZDLZNXSA-N. The full InChI is InChI=1S/C21H17NO3/c1-25-21-13-15(8-11-20(21)24)6-9-18(23)10-7-16-12-17-4-2-3-5-19(17)22-14-16/h2-14,24H,1H3/b9-6+,10-7+.
What are the key properties of (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one?
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one has a molecular weight of 331.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 58442633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).