3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid

C31H34O10 — CID 142209148

IUPAC3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
SMILESCOCOc1ccc(C=Cc2ccc(C(=O)O)cc2C=Cc2ccc(OCOC)c(OCOC)c2)cc1OCOC
InChIInChI=1S/C31H34O10/c1-34-18-38-27-13-7-22(15-29(27)40-20-36-3)5-9-24-11-12-26(31(32)33)17-25(24)10-6-23-8-14-28(39-19-35-2)30(16-23)41-21-37-4/h5-17H,18-21H2,1-4H3,(H,32,33)
InChIKeyQBXMHPIZHLSQTP-UHFFFAOYSA-N
MW566.60 g/mol
LogP5.66
Rot. Bonds17

About 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid

3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid (PubChem CID 142209148) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
PubChem CID142209148
Molecular FormulaC31H34O10
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
SMILESCOCOc1ccc(C=Cc2ccc(C(=O)O)cc2C=Cc2ccc(OCOC)c(OCOC)c2)cc1OCOC
InChIInChI=1S/C31H34O10/c1-34-18-38-27-13-7-22(15-29(27)40-20-36-3)5-9-24-11-12-26(31(32)33)17-25(24)10-6-23-8-14-28(39-19-35-2)30(16-23)41-21-37-4/h5-17H,18-21H2,1-4H3,(H,32,33)
InChIKeyQBXMHPIZHLSQTP-UHFFFAOYSA-N
XLogP5.66
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
2-[4-[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]phenyl]acetamide
CID 90856781
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
4-(methoxymethoxy)-3-propan-2-ylbenzoic acid
CID 164892352
4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzenesulfonamide
CID 68976551
4-ethoxy-3-[(E)-2-(4-fluorophenyl)ethenyl]benzoic acid
CID 69075311
4-ethenyl-1,2-bis(methoxymethoxy)benzene
CID 57430947
[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate
CID 57430933

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid?
The IUPAC name of 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid (CID 142209148) is 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid is COCOc1ccc(C=Cc2ccc(C(=O)O)cc2C=Cc2ccc(OCOC)c(OCOC)c2)cc1OCOC.
What is the InChIKey of 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid?
The InChIKey is QBXMHPIZHLSQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O10/c1-34-18-38-27-13-7-22(15-29(27)40-20-36-3)5-9-24-11-12-26(31(32)33)17-25(24)10-6-23-8-14-28(39-19-35-2)30(16-23)41-21-37-4/h5-17H,18-21H2,1-4H3,(H,32,33).
What are the key properties of 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid?
3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid has a molecular weight of 566.60 g/mol, XLogP of 5.66, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 142209148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).