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

C20H18O4 — CID 12694230

IUPAC(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
SMILESCOc1ccc(/C=C(C=O)\C(C=O)=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18O4/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-14H,1-2H3/b17-11-,18-12-
InChIKeyLFMZNHZVTWNDRO-WHYMJUELSA-N
MW322.36 g/mol
LogP3.57
Rot. Bonds7

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

(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial (PubChem CID 12694230) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
PubChem CID12694230
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
SMILESCOc1ccc(/C=C(C=O)\C(C=O)=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18O4/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-14H,1-2H3/b17-11-,18-12-
InChIKeyLFMZNHZVTWNDRO-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

2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
CID 72968223
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
(Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enal
CID 46183091
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
N-[3-formamido-1,4-bis(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide
CID 72970930
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
(E)-2-(4-methoxyphenyl)-3-(4-methylphenyl)prop-2-enal
CID 102460095
1-(2,2-dibromoethenyl)-4-methoxybenzene
CID 10859278
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931
(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
CID 177405847
2-[[1,4-bis(4-methoxyphenyl)-3-(2-oxoethylamino)buta-1,3-dien-2-yl]amino]acetaldehyde
CID 162820863

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial?
The IUPAC name of (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial (CID 12694230) is (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial.
What is the SMILES notation for (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial?
The canonical SMILES for (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial is COc1ccc(/C=C(C=O)\C(C=O)=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial?
The InChIKey is LFMZNHZVTWNDRO-WHYMJUELSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-14H,1-2H3/b17-11-,18-12-.
What are the key properties of (2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial?
(2E,3E)-2,3-bis[(4-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[(4-methoxyphenyl)methylidene]butanedial is sourced from PubChem (CID 12694230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).