(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one

C25H22O5 — CID 2261084

IUPAC(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
SMILESCOc1cc(/C=C2\C=C(c3ccc4cc(C)ccc4c3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C25H22O5/c1-15-5-6-18-13-19(8-7-17(18)9-15)21-14-20(25(26)30-21)10-16-11-22(27-2)24(29-4)23(12-16)28-3/h5-14H,1-4H3/b20-10+
InChIKeyPRBHSELHBJUJMW-KEBDBYFISA-N
MW402.45 g/mol
LogP5.16
Rot. Bonds5

About (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one

(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one (PubChem CID 2261084) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
PubChem CID2261084
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
SMILESCOc1cc(/C=C2\C=C(c3ccc4cc(C)ccc4c3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C25H22O5/c1-15-5-6-18-13-19(8-7-17(18)9-15)21-14-20(25(26)30-21)10-16-11-22(27-2)24(29-4)23(12-16)28-3/h5-14H,1-4H3/b20-10+
InChIKeyPRBHSELHBJUJMW-KEBDBYFISA-N
XLogP5.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one (CID 2261084) is (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one is COc1cc(/C=C2\C=C(c3ccc4cc(C)ccc4c3)OC2=O)cc(OC)c1OC.
What is the InChIKey of (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
The InChIKey is PRBHSELHBJUJMW-KEBDBYFISA-N. The full InChI is InChI=1S/C25H22O5/c1-15-5-6-18-13-19(8-7-17(18)9-15)21-14-20(25(26)30-21)10-16-11-22(27-2)24(29-4)23(12-16)28-3/h5-14H,1-4H3/b20-10+.
What are the key properties of (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one?
(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one has a molecular weight of 402.45 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 2261084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).