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

C40H36O5S — CID 163184655

IUPAC(E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)c2ccccc2S(C)=O)[C@@]2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C40H36O5S/c1-26-12-6-9-15-32(26)40(33-16-10-7-13-28(33)22-29-23-37(44-3)38(45-4)25-35(29)40)34(27-18-20-30(43-2)21-19-27)24-36(41)31-14-8-11-17-39(31)46(5)42/h6-21,23-25H,22H2,1-5H3/b34-24+/t40-,46?/m1/s1
InChIKeyUXKLOHDLBAQYLO-GEIULNTCSA-N
MW628.79 g/mol
LogP7.96
Rot. Bonds9

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

(E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one (PubChem CID 163184655) has the molecular formula C40H36O5S and a molecular weight of 628.79 g/mol. Its IUPAC name is (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one
PubChem CID163184655
Molecular FormulaC40H36O5S
Molecular Weight628.79 g/mol
Exact Mass628.23
IUPAC Name(E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C(=C\C(=O)c2ccccc2S(C)=O)[C@@]2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C40H36O5S/c1-26-12-6-9-15-32(26)40(33-16-10-7-13-28(33)22-29-23-37(44-3)38(45-4)25-35(29)40)34(27-18-20-30(43-2)21-19-27)24-36(41)31-14-8-11-17-39(31)46(5)42/h6-21,23-25H,22H2,1-5H3/b34-24+/t40-,46?/m1/s1
InChIKeyUXKLOHDLBAQYLO-GEIULNTCSA-N
XLogP7.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one with MolForge

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Related Compounds

9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
[(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
2-(Benzenesulfonyl)-1-(6-methoxynaphthalen-2-yl)ethanone
CID 135020170
(3-Ethyl-6,7-dimethoxynaphthalen-1-yl)(phenyl)methanone
CID 139083076
(2E)-3-(6-Methoxynaphthalen-2-yl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
CID 139084135
(2,3-Dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)(4-methoxyphenyl)methanone
CID 163184652
3-(2,3-Dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)-3-(4-methoxyphenyl)-1-(2-(methylthio)phenyl)prop-2-en-1-one
CID 163184654
E/Z-2-((2,3-dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)(4-methoxyphenyl)methylene)benzo[b]thiophen-3(2H)-one
CID 163184656
(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
CID 164668200
1-[2-(3,4-Dimethoxyphenyl)phenyl]-2-(4-methylphenyl)sulfonylethanone
CID 168331434
(2R,4S)-6,7-dimethoxy-4-methyl-2-(4-methylphenyl)sulfonyl-4-phenyl-2,3-dihydronaphthalen-1-one
CID 168341334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one (CID 163184655) is (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one is COc1ccc(/C(=C\C(=O)c2ccccc2S(C)=O)[C@@]2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one?
The InChIKey is UXKLOHDLBAQYLO-GEIULNTCSA-N. The full InChI is InChI=1S/C40H36O5S/c1-26-12-6-9-15-32(26)40(33-16-10-7-13-28(33)22-29-23-37(44-3)38(45-4)25-35(29)40)34(27-18-20-30(43-2)21-19-27)24-36(41)31-14-8-11-17-39(31)46(5)42/h6-21,23-25H,22H2,1-5H3/b34-24+/t40-,46?/m1/s1.
What are the key properties of (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one?
(E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one has a molecular weight of 628.79 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(9S)-2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-3-(4-methoxyphenyl)-1-(2-methylsulfinylphenyl)prop-2-en-1-one is sourced from PubChem (CID 163184655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).