3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one

C20H16ClNO3 — CID 4869846

IUPAC3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one
SMILESC=C1c2cc3c(cc2CCN1C(=O)C=Cc1ccccc1Cl)OCO3
InChIInChI=1S/C20H16ClNO3/c1-13-16-11-19-18(24-12-25-19)10-15(16)8-9-22(13)20(23)7-6-14-4-2-3-5-17(14)21/h2-7,10-11H,1,8-9,12H2
InChIKeyTVVHYYGJMDIVMQ-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.14
Rot. Bonds2

About 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one

3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one (PubChem CID 4869846) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one
PubChem CID4869846
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one
SMILESC=C1c2cc3c(cc2CCN1C(=O)C=Cc1ccccc1Cl)OCO3
InChIInChI=1S/C20H16ClNO3/c1-13-16-11-19-18(24-12-25-19)10-15(16)8-9-22(13)20(23)7-6-14-4-2-3-5-17(14)21/h2-7,10-11H,1,8-9,12H2
InChIKeyTVVHYYGJMDIVMQ-UHFFFAOYSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)prop-2-en-1-one
CID 6227120
(E)-3-(2-chlorophenyl)-1-[6-[2-(diethylamino)ethoxy]-5-methoxy-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 10159682
[1-(4-chlorophenyl)cyclopentyl]-(7-methylidene-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)methanone
CID 7692626
3-(2-chlorophenyl)-N-(2,3-dihydroindole-1-carbothioyl)prop-2-enamide
CID 926897
4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33006279
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
2-[[1-[3-(2-chlorophenyl)prop-2-enoyl]-5-methoxy-2,3-dihydroindol-6-yl]oxy]ethyl methanesulfonate
CID 173238663
(2,5-dioxopyrrolidin-1-yl) 3-(2-chlorophenyl)prop-2-enoate
CID 4777919
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 5017426
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one (CID 4869846) is 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one is C=C1c2cc3c(cc2CCN1C(=O)C=Cc1ccccc1Cl)OCO3.
What is the InChIKey of 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one?
The InChIKey is TVVHYYGJMDIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-13-16-11-19-18(24-12-25-19)10-15(16)8-9-22(13)20(23)7-6-14-4-2-3-5-17(14)21/h2-7,10-11H,1,8-9,12H2.
What are the key properties of 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one?
3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one has a molecular weight of 353.81 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(5-methylidene-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 4869846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).