1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene

C29H27FO6S — CID 102112900

IUPAC1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene
SMILESCOc1ccc2ccccc2c1S(=O)c1c(/C=C/c2ccc(F)cc2)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C29H27FO6S/c1-32-23-17-13-19-8-6-7-9-21(19)28(23)37(31)29-22(16-12-18-10-14-20(30)15-11-18)24(33-2)25(34-3)26(35-4)27(29)36-5/h6-17H,1-5H3/b16-12+
InChIKeyAJCWSEZARNRNAJ-FOWTUZBSSA-N
MW522.59 g/mol
LogP6.36
Rot. Bonds9

About 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene

1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene (PubChem CID 102112900) has the molecular formula C29H27FO6S and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene.

Molecular Properties

Compound Name1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene
PubChem CID102112900
Molecular FormulaC29H27FO6S
Molecular Weight522.59 g/mol
Exact Mass522.15
IUPAC Name1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene
SMILESCOc1ccc2ccccc2c1S(=O)c1c(/C=C/c2ccc(F)cc2)c(OC)c(OC)c(OC)c1OC
InChIInChI=1S/C29H27FO6S/c1-32-23-17-13-19-8-6-7-9-21(19)28(23)37(31)29-22(16-12-18-10-14-20(30)15-11-18)24(33-2)25(34-3)26(35-4)27(29)36-5/h6-17H,1-5H3/b16-12+
InChIKeyAJCWSEZARNRNAJ-FOWTUZBSSA-N
XLogP6.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5-trimethoxyphenyl]sulfinyl]-2-methoxynaphthalene
CID 57380904
2-methoxy-1-[2-[4-[2-(2-methoxynaphthalen-1-yl)ethenyl]phenyl]ethenyl]naphthalene
CID 75293754
2-methoxynaphthalene-1-sulfinic acid
CID 1484864
(R)-2-methoxynaphthalene-1-sulfinamide
CID 40542898
5-[4-[2-(2-methoxynaphthalen-1-yl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 141428072
trifluoro-(2-methoxynaphthalen-1-yl)boranuide
CID 63677245
N-[(2-methoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 708036
2-[2-(2-methoxynaphthalen-1-yl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
CID 101134260
1-[(S)-(2-methoxynaphthalen-1-yl)sulfinyl]-2-phenylaziridine
CID 134924826
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]imidazolidine-2,4-dione
CID 126025178
3-(3-chloro-4-methoxyphenyl)-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966826
3-(5-chloro-2-methoxyphenyl)-2-[(Z)-2-(4-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966914

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene?
The IUPAC name of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene (CID 102112900) is 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene.
What is the SMILES notation for 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene?
The canonical SMILES for 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene is COc1ccc2ccccc2c1S(=O)c1c(/C=C/c2ccc(F)cc2)c(OC)c(OC)c(OC)c1OC.
What is the InChIKey of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene?
The InChIKey is AJCWSEZARNRNAJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C29H27FO6S/c1-32-23-17-13-19-8-6-7-9-21(19)28(23)37(31)29-22(16-12-18-10-14-20(30)15-11-18)24(33-2)25(34-3)26(35-4)27(29)36-5/h6-17H,1-5H3/b16-12+.
What are the key properties of 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene?
1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene has a molecular weight of 522.59 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-(4-fluorophenyl)ethenyl]-3,4,5,6-tetramethoxyphenyl]sulfinyl-2-methoxynaphthalene is sourced from PubChem (CID 102112900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).