(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one

C18H16O5 — CID 795115

IUPAC(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1OC
InChIInChI=1S/C18H16O5/c1-11-4-6-14(22-11)8-13-10-16(23-18(13)19)12-5-7-15(20-2)17(9-12)21-3/h4-10H,1-3H3/b13-8-
InChIKeyWXVRLRFFTNAOBF-JYRVWZFOSA-N
MW312.32 g/mol
LogP3.59
Rot. Bonds4

About (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one

(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one (PubChem CID 795115) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
PubChem CID795115
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1OC
InChIInChI=1S/C18H16O5/c1-11-4-6-14(22-11)8-13-10-16(23-18(13)19)12-5-7-15(20-2)17(9-12)21-3/h4-10H,1-3H3/b13-8-
InChIKeyWXVRLRFFTNAOBF-JYRVWZFOSA-N
XLogP3.59
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.59
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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Related Compounds

(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
CID 4058017
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 126057330
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3E)-3-[(2-methoxynaphthalen-1-yl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
CID 2260460
(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 2261084

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
The IUPAC name of (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one (CID 795115) is (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one.
What is the SMILES notation for (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
The canonical SMILES for (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one is COc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1OC.
What is the InChIKey of (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
The InChIKey is WXVRLRFFTNAOBF-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H16O5/c1-11-4-6-14(22-11)8-13-10-16(23-18(13)19)12-5-7-15(20-2)17(9-12)21-3/h4-10H,1-3H3/b13-8-.
What are the key properties of (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
(3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one has a molecular weight of 312.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(3,4-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one is sourced from PubChem (CID 795115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).