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

C20H18O4 — CID 87977206

IUPAC(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
SMILESCOc1ccccc1/C=C(C=O)\C(C=O)=C/c1ccccc1OC
InChIInChI=1S/C20H18O4/c1-23-19-9-5-3-7-15(19)11-17(13-21)18(14-22)12-16-8-4-6-10-20(16)24-2/h3-14H,1-2H3/b17-11-,18-12-
InChIKeyKJMYXRVGQHIKCS-WHYMJUELSA-N
MW322.36 g/mol
LogP3.57
Rot. Bonds7

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

(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial (PubChem CID 87977206) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
PubChem CID87977206
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
SMILESCOc1ccccc1/C=C(C=O)\C(C=O)=C/c1ccccc1OC
InChIInChI=1S/C20H18O4/c1-23-19-9-5-3-7-15(19)11-17(13-21)18(14-22)12-16-8-4-6-10-20(16)24-2/h3-14H,1-2H3/b17-11-,18-12-
InChIKeyKJMYXRVGQHIKCS-WHYMJUELSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
[2-(2-methoxyphenyl)-1-trimethylsilylethenyl]-trimethylsilane
CID 102296582
methyl (Z)-2-methoxy-3-(2-methoxyphenyl)prop-2-enoate
CID 10867868
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
CID 86626449
N-[(E)-1-(2-methoxyphenyl)prop-1-en-2-yl]acetamide
CID 102363599
1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016
N-[4-(2-methoxyphenyl)-3-methylbut-3-en-2-ylidene]hydroxylamine
CID 131843568
1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene
CID 71504864
(Z)-4-(2-methoxyphenyl)-3-nitrobut-3-en-2-one
CID 75539548

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial?
The IUPAC name of (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial (CID 87977206) is (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial.
What is the SMILES notation for (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial?
The canonical SMILES for (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial is COc1ccccc1/C=C(C=O)\C(C=O)=C/c1ccccc1OC.
What is the InChIKey of (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial?
The InChIKey is KJMYXRVGQHIKCS-WHYMJUELSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-19-9-5-3-7-15(19)11-17(13-21)18(14-22)12-16-8-4-6-10-20(16)24-2/h3-14H,1-2H3/b17-11-,18-12-.
What are the key properties of (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial?
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial has a molecular weight of 322.36 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial is sourced from PubChem (CID 87977206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).