1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid

C22H21NO7 — CID 139811728

IUPAC1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid
SMILESCOc1ccc(/C=C/C(=O)N2c3ccccc3CC(C(=O)O)C2C(=O)O)cc1OC
InChIInChI=1S/C22H21NO7/c1-29-17-9-7-13(11-18(17)30-2)8-10-19(24)23-16-6-4-3-5-14(16)12-15(21(25)26)20(23)22(27)28/h3-11,15,20H,12H2,1-2H3,(H,25,26)(H,27,28)/b10-8+
InChIKeyCAHFQOYVCBVPQO-CSKARUKUSA-N
MW411.41 g/mol
LogP2.46
Rot. Bonds6

About 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid

1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid (PubChem CID 139811728) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid
PubChem CID139811728
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid
SMILESCOc1ccc(/C=C/C(=O)N2c3ccccc3CC(C(=O)O)C2C(=O)O)cc1OC
InChIInChI=1S/C22H21NO7/c1-29-17-9-7-13(11-18(17)30-2)8-10-19(24)23-16-6-4-3-5-14(16)12-15(21(25)26)20(23)22(27)28/h3-11,15,20H,12H2,1-2H3,(H,25,26)(H,27,28)/b10-8+
InChIKeyCAHFQOYVCBVPQO-CSKARUKUSA-N
XLogP2.46
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 139747298
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6213371
methyl 1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 175498967
methyl 1-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylate
CID 175498970
3-methoxy-4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzaldehyde
CID 7894130
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(2S)-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
CID 10108440
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
1-(3,4-dimethoxybenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 118856568
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
N-[4-[(E)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 46533623
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663484

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid?
The IUPAC name of 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid (CID 139811728) is 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid.
What is the SMILES notation for 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid?
The canonical SMILES for 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid is COc1ccc(/C=C/C(=O)N2c3ccccc3CC(C(=O)O)C2C(=O)O)cc1OC.
What is the InChIKey of 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid?
The InChIKey is CAHFQOYVCBVPQO-CSKARUKUSA-N. The full InChI is InChI=1S/C22H21NO7/c1-29-17-9-7-13(11-18(17)30-2)8-10-19(24)23-16-6-4-3-5-14(16)12-15(21(25)26)20(23)22(27)28/h3-11,15,20H,12H2,1-2H3,(H,25,26)(H,27,28)/b10-8+.
What are the key properties of 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid?
1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid has a molecular weight of 411.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-2,3-dicarboxylic acid is sourced from PubChem (CID 139811728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).