3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid

C23H20O7 — CID 152747053

IUPAC3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESC=C(C)C=COc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2)c(OCC(=O)O)c1
InChIInChI=1S/C23H20O7/c1-15(2)10-11-29-18-7-8-19(21(13-18)30-14-22(25)26)20(24)9-6-16-4-3-5-17(12-16)23(27)28/h3-13H,1,14H2,2H3,(H,25,26)(H,27,28)
InChIKeyXPZDJNYRQVZVIS-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.21
Rot. Bonds10

About 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid

3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 152747053) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID152747053
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESC=C(C)C=COc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2)c(OCC(=O)O)c1
InChIInChI=1S/C23H20O7/c1-15(2)10-11-29-18-7-8-19(21(13-18)30-14-22(25)26)20(24)9-6-16-4-3-5-17(12-16)23(27)28/h3-13H,1,14H2,2H3,(H,25,26)(H,27,28)
InChIKeyXPZDJNYRQVZVIS-UHFFFAOYSA-N
XLogP4.21
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-[2-(carboxymethoxy)-4-prop-1-en-2-yloxyphenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 19841729
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 90689593
2-[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 8856879
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (CID 152747053) is 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is C=C(C)C=COc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2)c(OCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is XPZDJNYRQVZVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O7/c1-15(2)10-11-29-18-7-8-19(21(13-18)30-14-22(25)26)20(24)9-6-16-4-3-5-17(12-16)23(27)28/h3-13H,1,14H2,2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(carboxymethoxy)-4-(3-methylbuta-1,3-dienoxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 152747053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).