(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C42H36O4S2 — CID 139084135

IUPAC(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3ccc(SC)cc3)ccc2c1.COc1ccc2cc(/C=C/C(=O)c3ccc(SC)cc3)ccc2c1
InChIInChI=1S/2C21H18O2S/c2*1-23-19-9-6-17-13-15(3-5-18(17)14-19)4-12-21(22)16-7-10-20(24-2)11-8-16/h2*3-14H,1-2H3/b2*12-4+
InChIKeyYNNTZZHNPRYAFG-CORVHVQLSA-N
MW668.88 g/mol
LogP10.93
Rot. Bonds10

About (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 139084135) has the molecular formula C42H36O4S2 and a molecular weight of 668.88 g/mol. Its IUPAC name is (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID139084135
Molecular FormulaC42H36O4S2
Molecular Weight668.88 g/mol
Exact Mass668.21
IUPAC Name(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc2cc(/C=C/C(=O)c3ccc(SC)cc3)ccc2c1.COc1ccc2cc(/C=C/C(=O)c3ccc(SC)cc3)ccc2c1
InChIInChI=1S/2C21H18O2S/c2*1-23-19-9-6-17-13-15(3-5-18(17)14-19)4-12-21(22)16-7-10-20(24-2)11-8-16/h2*3-14H,1-2H3/b2*12-4+
InChIKeyYNNTZZHNPRYAFG-CORVHVQLSA-N
XLogP10.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

C.I. Vat Green 1
CID 31410
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
Palanthrene Cyanine B
CID 78162
(2E)-6-Methoxy-2-[(naphthalen-2-YL)methylidene]-1,2,3,4-tetrahydronaphthalen-1-one
CID 46505770
7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
Methoxybenzanthrone
CID 197071
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16,17-bis(decyloxy)-
CID 172825
1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione
CID 118719427
10-Methoxynaphtho[1,2-e][1]benzothiole-4,5-dione
CID 162657494
9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
3-Methoxybenzo(a)anthracene-7,12-dione
CID 173905
1-[2,4-Bis(4-fluorophenyl)-6-methoxyphenyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 123157420

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 139084135) is (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc2cc(/C=C/C(=O)c3ccc(SC)cc3)ccc2c1.COc1ccc2cc(/C=C/C(=O)c3ccc(SC)cc3)ccc2c1.
What is the InChIKey of (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is YNNTZZHNPRYAFG-CORVHVQLSA-N. The full InChI is InChI=1S/2C21H18O2S/c2*1-23-19-9-6-17-13-15(3-5-18(17)14-19)4-12-21(22)16-7-10-20(24-2)11-8-16/h2*3-14H,1-2H3/b2*12-4+.
What are the key properties of (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 668.88 g/mol, XLogP of 10.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 139084135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).