2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial

C26H30O6 — CID 72807650

IUPAC2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
SMILESCOc1cc(C=C(C=O)C(C=O)=Cc2ccc(OC(C)C)c(OC)c2)ccc1OC(C)C
InChIInChI=1S/C26H30O6/c1-17(2)31-23-9-7-19(13-25(23)29-5)11-21(15-27)22(16-28)12-20-8-10-24(32-18(3)4)26(14-20)30-6/h7-18H,1-6H3
InChIKeyGOLKUXXELSAJSJ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.14
Rot. Bonds11

About 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial

2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial (PubChem CID 72807650) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial.

Molecular Properties

Compound Name2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
PubChem CID72807650
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial
SMILESCOc1cc(C=C(C=O)C(C=O)=Cc2ccc(OC(C)C)c(OC)c2)ccc1OC(C)C
InChIInChI=1S/C26H30O6/c1-17(2)31-23-9-7-19(13-25(23)29-5)11-21(15-27)22(16-28)12-20-8-10-24(32-18(3)4)26(14-20)30-6/h7-18H,1-6H3
InChIKeyGOLKUXXELSAJSJ-UHFFFAOYSA-N
XLogP5.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.14
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

(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
(E)-2-amino-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enal
CID 39255537
(2E,3Z)-2,3-bis[(3-hydroxy-4-methoxyphenyl)methylidene]butanedial
CID 177405847
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
propan-2-yl (E)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 6211720
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297
(3-methoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529581
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial?
The IUPAC name of 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial (CID 72807650) is 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial.
What is the SMILES notation for 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial?
The canonical SMILES for 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial is COc1cc(C=C(C=O)C(C=O)=Cc2ccc(OC(C)C)c(OC)c2)ccc1OC(C)C.
What is the InChIKey of 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial?
The InChIKey is GOLKUXXELSAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6/c1-17(2)31-23-9-7-19(13-25(23)29-5)11-21(15-27)22(16-28)12-20-8-10-24(32-18(3)4)26(14-20)30-6/h7-18H,1-6H3.
What are the key properties of 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial?
2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial has a molecular weight of 438.52 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]butanedial is sourced from PubChem (CID 72807650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).