4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate

C17H13O5- — CID 54710111

IUPAC4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate
SMILESCOc1ccc(/C=C/C(=O)c2cc(C(=O)O)ccc2[O-])cc1
InChIInChI=1S/C17H14O5/c1-22-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17(20)21)5-9-16(14)19/h2-10,19H,1H3,(H,20,21)/p-1/b8-4+
InChIKeyBIQQOVRJGZSEIO-XBXARRHUSA-M
MW297.29 g/mol
LogP2.36
Rot. Bonds5

About 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate

4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate (PubChem CID 54710111) has the molecular formula C17H13O5- and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate.

Molecular Properties

Compound Name4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate
PubChem CID54710111
Molecular FormulaC17H13O5-
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate
SMILESCOc1ccc(/C=C/C(=O)c2cc(C(=O)O)ccc2[O-])cc1
InChIInChI=1S/C17H14O5/c1-22-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17(20)21)5-9-16(14)19/h2-10,19H,1H3,(H,20,21)/p-1/b8-4+
InChIKeyBIQQOVRJGZSEIO-XBXARRHUSA-M
XLogP2.36
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate?
The IUPAC name of 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate (CID 54710111) is 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate.
What is the SMILES notation for 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate?
The canonical SMILES for 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate is COc1ccc(/C=C/C(=O)c2cc(C(=O)O)ccc2[O-])cc1.
What is the InChIKey of 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate?
The InChIKey is BIQQOVRJGZSEIO-XBXARRHUSA-M. The full InChI is InChI=1S/C17H14O5/c1-22-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17(20)21)5-9-16(14)19/h2-10,19H,1H3,(H,20,21)/p-1/b8-4+.
What are the key properties of 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate?
4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate has a molecular weight of 297.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenolate is sourced from PubChem (CID 54710111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).