4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid

C20H18O7 — CID 19348973

IUPAC4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
SMILESC=CCOc1ccc(C(=O)Oc2ccc(OC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H18O7/c1-2-13-25-15-5-3-14(4-6-15)20(24)27-17-9-7-16(8-10-17)26-19(23)12-11-18(21)22/h2-10H,1,11-13H2,(H,21,22)
InChIKeySAJGVQZBOOLMRK-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.24
Rot. Bonds9

About 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid

4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid (PubChem CID 19348973) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
PubChem CID19348973
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid
SMILESC=CCOc1ccc(C(=O)Oc2ccc(OC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H18O7/c1-2-13-25-15-5-3-14(4-6-15)20(24)27-17-9-7-16(8-10-17)26-19(23)12-11-18(21)22/h2-10H,1,11-13H2,(H,21,22)
InChIKeySAJGVQZBOOLMRK-UHFFFAOYSA-N
XLogP3.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
carbon dioxide;(4-methylphenyl) 4-prop-2-enoxybenzoate
CID 123884420
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
CID 88551533
[6-(4-hex-5-enoyloxybenzoyl)oxynaphthalen-2-yl] 4-hex-5-enoyloxybenzoate
CID 164792083

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid (CID 19348973) is 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid is C=CCOc1ccc(C(=O)Oc2ccc(OC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid?
The InChIKey is SAJGVQZBOOLMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-2-13-25-15-5-3-14(4-6-15)20(24)27-17-9-7-16(8-10-17)26-19(23)12-11-18(21)22/h2-10H,1,11-13H2,(H,21,22).
What are the key properties of 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid?
4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid has a molecular weight of 370.36 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(4-prop-2-enoxybenzoyl)oxyphenoxy]butanoic acid is sourced from PubChem (CID 19348973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).