(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial

C22H22O6 — CID 87976000

IUPAC(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
SMILESCOc1ccc(/C=C(C=O)\C(C=O)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H22O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-14H,1-4H3/b17-9-,18-10-
InChIKeyNWURNBDOJOOJSE-XFQWXJFMSA-N
MW382.41 g/mol
LogP3.59
Rot. Bonds9

About (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial

(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial (PubChem CID 87976000) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
PubChem CID87976000
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
SMILESCOc1ccc(/C=C(C=O)\C(C=O)=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H22O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-14H,1-4H3/b17-9-,18-10-
InChIKeyNWURNBDOJOOJSE-XFQWXJFMSA-N
XLogP3.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
CID 72807650
(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
CID 177405847
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal
CID 39255537
(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
CID 102068140
CID 102068140
4-ethenyl-1,2-dimethoxybenzene
CID 159733418

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial?
The IUPAC name of (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial (CID 87976000) is (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial.
What is the SMILES notation for (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial?
The canonical SMILES for (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial is COc1ccc(/C=C(C=O)\C(C=O)=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial?
The InChIKey is NWURNBDOJOOJSE-XFQWXJFMSA-N. The full InChI is InChI=1S/C22H22O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)18(14-24)10-16-6-8-20(26-2)22(12-16)28-4/h5-14H,1-4H3/b17-9-,18-10-.
What are the key properties of (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial?
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial has a molecular weight of 382.41 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial is sourced from PubChem (CID 87976000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).