(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid

C19H18O5 — CID 70287958

IUPAC(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C19H18O5/c1-2-13-23-16-10-6-15(7-11-16)19(22)24-17-8-3-14(4-9-17)5-12-18(20)21/h3-12H,2,13H2,1H3,(H,20,21)/b12-5+
InChIKeyAPRXNJHXRVPEJB-LFYBBSHMSA-N
MW326.35 g/mol
LogP3.79
Rot. Bonds7

About (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid

(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid (PubChem CID 70287958) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
PubChem CID70287958
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C19H18O5/c1-2-13-23-16-10-6-15(7-11-16)19(22)24-17-8-3-14(4-9-17)5-12-18(20)21/h3-12H,2,13H2,1H3,(H,20,21)/b12-5+
InChIKeyAPRXNJHXRVPEJB-LFYBBSHMSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid (CID 70287958) is (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid is CCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is APRXNJHXRVPEJB-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H18O5/c1-2-13-23-16-10-6-15(7-11-16)19(22)24-17-8-3-14(4-9-17)5-12-18(20)21/h3-12H,2,13H2,1H3,(H,20,21)/b12-5+.
What are the key properties of (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 70287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).