3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C20H19NO3 — CID 173168875

IUPAC3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCON=C1CCc2cc(C=CC(=O)c3ccc(OC)cc3)ccc21
InChIInChI=1S/C20H19NO3/c1-23-17-8-5-15(6-9-17)20(22)12-4-14-3-10-18-16(13-14)7-11-19(18)21-24-2/h3-6,8-10,12-13H,7,11H2,1-2H3
InChIKeyQHAJYQSHSPTICQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.89
Rot. Bonds5

About 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 173168875) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID173168875
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCON=C1CCc2cc(C=CC(=O)c3ccc(OC)cc3)ccc21
InChIInChI=1S/C20H19NO3/c1-23-17-8-5-15(6-9-17)20(22)12-4-14-3-10-18-16(13-14)7-11-19(18)21-24-2/h3-6,8-10,12-13H,7,11H2,1-2H3
InChIKeyQHAJYQSHSPTICQ-UHFFFAOYSA-N
XLogP3.89
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 86595416
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
1-(1-methoxyimino-2,3-dihydroinden-5-yl)-2-pyridin-4-ylethane-1,2-dione
CID 53420150
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 173168875) is 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is CON=C1CCc2cc(C=CC(=O)c3ccc(OC)cc3)ccc21.
What is the InChIKey of 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QHAJYQSHSPTICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-23-17-8-5-15(6-9-17)20(22)12-4-14-3-10-18-16(13-14)7-11-19(18)21-24-2/h3-6,8-10,12-13H,7,11H2,1-2H3.
What are the key properties of 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyimino-2,3-dihydroinden-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173168875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).