3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid

C18H16O6 — CID 70242776

IUPAC3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1OC
InChIInChI=1S/C18H16O6/c1-22-15-9-6-13(11-16(15)23-2)18(21)24-14-7-3-12(4-8-14)5-10-17(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyGBFNGNSZYKULTE-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.02
Rot. Bonds6

About 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid

3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid (PubChem CID 70242776) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
PubChem CID70242776
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1OC
InChIInChI=1S/C18H16O6/c1-22-15-9-6-13(11-16(15)23-2)18(21)24-14-7-3-12(4-8-14)5-10-17(19)20/h3-11H,1-2H3,(H,19,20)
InChIKeyGBFNGNSZYKULTE-UHFFFAOYSA-N
XLogP3.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

3-[4-[3-methoxy-4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 173076265
(E)-3-[4-[3-fluoro-4-(2-methoxyethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 140939823
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
(E)-3-[4-(4-propoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70287958
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 150325505
(E)-3-[3-methoxy-4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 87420797

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid (CID 70242776) is 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid is COc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is GBFNGNSZYKULTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-22-15-9-6-13(11-16(15)23-2)18(21)24-14-7-3-12(4-8-14)5-10-17(19)20/h3-11H,1-2H3,(H,19,20).
What are the key properties of 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid?
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 70242776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).