4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid

C20H16O7 — CID 54387811

IUPAC4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)CCC(=O)Oc1ccc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H16O7/c21-17(10-3-13-1-4-15(5-2-13)20(25)26)14-6-8-16(9-7-14)27-19(24)12-11-18(22)23/h1-10H,11-12H2,(H,22,23)(H,25,26)
InChIKeyVEMRAAFYUNSSQY-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.05
Rot. Bonds8

About 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid

4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 54387811) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID54387811
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)CCC(=O)Oc1ccc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H16O7/c21-17(10-3-13-1-4-15(5-2-13)20(25)26)14-6-8-16(9-7-14)27-19(24)12-11-18(22)23/h1-10H,11-12H2,(H,22,23)(H,25,26)
InChIKeyVEMRAAFYUNSSQY-UHFFFAOYSA-N
XLogP3.05
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
4-[4-(3,5-dioxohex-1-enyl)phenoxy]-4-oxobutanoic acid
CID 141386964
4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
CID 4080107
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
CID 6011290
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid (CID 54387811) is 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is O=C(O)CCC(=O)Oc1ccc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is VEMRAAFYUNSSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c21-17(10-3-13-1-4-15(5-2-13)20(25)26)14-6-8-16(9-7-14)27-19(24)12-11-18(22)23/h1-10H,11-12H2,(H,22,23)(H,25,26).
What are the key properties of 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid?
4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 368.34 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-carboxypropanoyloxy)phenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 54387811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).