(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one

C27H23ClO7S — CID 71740477

IUPAC(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
SMILESCOc1cc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H23ClO7S/c1-32-22-14-16(15-23(33-2)26(22)34-3)13-21-24(17-9-11-18(12-10-17)36(4,30)31)25(27(29)35-21)19-7-5-6-8-20(19)28/h5-15H,1-4H3/b21-13-
InChIKeyFGNAKCGPKCTZBG-BKUYFWCQSA-N
MW526.99 g/mol
LogP5.28
Rot. Bonds7

About (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one

(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one (PubChem CID 71740477) has the molecular formula C27H23ClO7S and a molecular weight of 526.99 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
PubChem CID71740477
Molecular FormulaC27H23ClO7S
Molecular Weight526.99 g/mol
Exact Mass526.09
IUPAC Name(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
SMILESCOc1cc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIInChI=1S/C27H23ClO7S/c1-32-22-14-16(15-23(33-2)26(22)34-3)13-21-24(17-9-11-18(12-10-17)36(4,30)31)25(27(29)35-21)19-7-5-6-8-20(19)28/h5-15H,1-4H3/b21-13-
InChIKeyFGNAKCGPKCTZBG-BKUYFWCQSA-N
XLogP5.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
The IUPAC name of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one (CID 71740477) is (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one.
What is the SMILES notation for (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
The canonical SMILES for (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one is COc1cc(/C=C2\OC(=O)C(c3ccccc3Cl)=C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC.
What is the InChIKey of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
The InChIKey is FGNAKCGPKCTZBG-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H23ClO7S/c1-32-22-14-16(15-23(33-2)26(22)34-3)13-21-24(17-9-11-18(12-10-17)36(4,30)31)25(27(29)35-21)19-7-5-6-8-20(19)28/h5-15H,1-4H3/b21-13-.
What are the key properties of (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
(5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one has a molecular weight of 526.99 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-chlorophenyl)-4-(4-methylsulfonylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 71740477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).