(E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one

C40H36O4S — CID 163184654

IUPAC(E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)c2ccccc2SC)C2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C40H36O4S/c1-26-12-6-9-15-32(26)40(33-16-10-7-13-28(33)22-29-23-37(43-3)38(44-4)25-35(29)40)34(27-18-20-30(42-2)21-19-27)24-36(41)31-14-8-11-17-39(31)45-5/h6-21,23-25H,22H2,1-5H3/b34-24+
InChIKeySXNZYDQXWRAINJ-JGRMKTMXSA-N
MW612.79 g/mol
LogP8.95
Rot. Bonds9

About (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one

(E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 163184654) has the molecular formula C40H36O4S and a molecular weight of 612.79 g/mol. Its IUPAC name is (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID163184654
Molecular FormulaC40H36O4S
Molecular Weight612.79 g/mol
Exact Mass612.23
IUPAC Name(E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)c2ccccc2SC)C2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C40H36O4S/c1-26-12-6-9-15-32(26)40(33-16-10-7-13-28(33)22-29-23-37(43-3)38(44-4)25-35(29)40)34(27-18-20-30(42-2)21-19-27)24-36(41)31-14-8-11-17-39(31)45-5/h6-21,23-25H,22H2,1-5H3/b34-24+
InChIKeySXNZYDQXWRAINJ-JGRMKTMXSA-N
XLogP8.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-(3,4-Dimethoxybenzylidene)-9-anthrone
CID 4465027
9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
10-[(3,4-dimethoxyphenyl)methyl]-10H-anthracen-9-one
CID 11057058
2-(((4-chlorophenyl)thio)(3,4-dimethoxyphenyl)methyl)-3,4-dihydronaphthalen-1(2H)-one
CID 3595541
18,19-Dimethoxypentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,15,17(22),18,20-decaene-10,11-dione
CID 10690369
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 24205166
1-[4-[4-[15-[4-(4-Acetylphenyl)phenyl]-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]phenyl]ethanone
CID 25023239
[(1S,2R,4S)-6,7-dimethoxy-2-phenyl-4-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-phenylmethanone
CID 44551694
2-(6-Methoxynaphthalen-2-yl)-4H-thiochromen-4-one
CID 44606663
3-(6-Methoxynaphthalen-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 74258591
3-(4-Tert-butylphenyl)-1-(4-methoxyphenyl)thioxanthen-9-one
CID 101810212
1-[4-[15-(4-Acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone
CID 102473452

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one (CID 163184654) is (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one is COc1ccc(/C(=C\C(=O)c2ccccc2SC)C2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is SXNZYDQXWRAINJ-JGRMKTMXSA-N. The full InChI is InChI=1S/C40H36O4S/c1-26-12-6-9-15-32(26)40(33-16-10-7-13-28(33)22-29-23-37(43-3)38(44-4)25-35(29)40)34(27-18-20-30(42-2)21-19-27)24-36(41)31-14-8-11-17-39(31)45-5/h6-21,23-25H,22H2,1-5H3/b34-24+.
What are the key properties of (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one?
(E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 612.79 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 163184654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).