2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid

C16H17NO5 — CID 175257650

IUPAC2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCCCC2=O)cc1C(=O)O
InChIInChI=1S/C16H17NO5/c1-22-13-7-5-11(10-12(13)16(20)21)6-8-15(19)17-9-3-2-4-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,20,21)/b8-6+
InChIKeyRMRCAGVUYWNOGY-SOFGYWHQSA-N
MW303.31 g/mol
LogP1.95
Rot. Bonds4

About 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid

2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid (PubChem CID 175257650) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
PubChem CID175257650
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCCCC2=O)cc1C(=O)O
InChIInChI=1S/C16H17NO5/c1-22-13-7-5-11(10-12(13)16(20)21)6-8-15(19)17-9-3-2-4-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,20,21)/b8-6+
InChIKeyRMRCAGVUYWNOGY-SOFGYWHQSA-N
XLogP1.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.95
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

1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-[(E)-but-2-enoyl]piperidin-2-one
CID 101396423
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753356
5-[(E)-hydroxyiminomethyl]-2-methoxybenzoic acid
CID 126055980
(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 24678481
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 171134729

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid (CID 175257650) is 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid is COc1ccc(/C=C/C(=O)N2CCCCC2=O)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid?
The InChIKey is RMRCAGVUYWNOGY-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H17NO5/c1-22-13-7-5-11(10-12(13)16(20)21)6-8-15(19)17-9-3-2-4-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,20,21)/b8-6+.
What are the key properties of 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid?
2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid has a molecular weight of 303.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 175257650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).