(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid

C22H22O6 — CID 10339857

IUPAC(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
SMILESCOc1ccc(/C=C(C(=O)O)\C(=C/c2ccc(OC)c(C)c2)C(=O)O)cc1C
InChIInChI=1S/C22H22O6/c1-13-9-15(5-7-19(13)27-3)11-17(21(23)24)18(22(25)26)12-16-6-8-20(28-4)14(2)10-16/h5-12H,1-4H3,(H,23,24)(H,25,26)/b17-11+,18-12+
InChIKeySYXJBQYFPYTXOF-JYFOCSDGSA-N
MW382.41 g/mol
LogP3.96
Rot. Bonds7

About (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid

(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid (PubChem CID 10339857) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid.

Molecular Properties

Compound Name(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
PubChem CID10339857
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
SMILESCOc1ccc(/C=C(C(=O)O)\C(=C/c2ccc(OC)c(C)c2)C(=O)O)cc1C
InChIInChI=1S/C22H22O6/c1-13-9-15(5-7-19(13)27-3)11-17(21(23)24)18(22(25)26)12-16-6-8-20(28-4)14(2)10-16/h5-12H,1-4H3,(H,23,24)(H,25,26)/b17-11+,18-12+
InChIKeySYXJBQYFPYTXOF-JYFOCSDGSA-N
XLogP3.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 90405180
2-[(4-methoxy-3-methylphenyl)methylidene]butanal
CID 79334147
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
3-(3-fluoro-4-methoxyphenyl)-2-hydroxyprop-2-enoic acid
CID 175687198
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-(3,4-dimethylphenyl)-2-(4-methoxyphenoxy)prop-2-enoic acid
CID 139651173
1-methoxy-2-methyl-4-(2-methylsulfanyl-2-methylsulfinylethenyl)benzene
CID 131860432
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952301
(Z)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 10727141
4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
CID 79335032

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid?
The IUPAC name of (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid (CID 10339857) is (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid.
What is the SMILES notation for (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid?
The canonical SMILES for (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid is COc1ccc(/C=C(C(=O)O)\C(=C/c2ccc(OC)c(C)c2)C(=O)O)cc1C.
What is the InChIKey of (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid?
The InChIKey is SYXJBQYFPYTXOF-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H22O6/c1-13-9-15(5-7-19(13)27-3)11-17(21(23)24)18(22(25)26)12-16-6-8-20(28-4)14(2)10-16/h5-12H,1-4H3,(H,23,24)(H,25,26)/b17-11+,18-12+.
What are the key properties of (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid?
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid has a molecular weight of 382.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid is sourced from PubChem (CID 10339857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).