3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid

C20H19NO4 — CID 77325549

IUPAC3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H19NO4/c22-19(23)11-10-16-12-17-8-4-5-9-18(17)21(13-16)20(24)25-14-15-6-2-1-3-7-15/h1-11,16H,12-14H2,(H,22,23)
InChIKeyCHHHEXMGFPVZPO-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.64
Rot. Bonds4

About 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid

3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid (PubChem CID 77325549) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid
PubChem CID77325549
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1Cc2ccccc2N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H19NO4/c22-19(23)11-10-16-12-17-8-4-5-9-18(17)21(13-16)20(24)25-14-15-6-2-1-3-7-15/h1-11,16H,12-14H2,(H,22,23)
InChIKeyCHHHEXMGFPVZPO-UHFFFAOYSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[(E)-pent-1-enyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67625561
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70086052
benzyl (3R)-3-carboxyoxy-3,4-dihydro-2H-quinoline-1-carboxylate;morpholine-4-carboxamide
CID 67754957
benzyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
CID 59439531
benzyl 3-[(2-amino-4-methylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 67254134
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
benzyl (2R)-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 22882600
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid (CID 77325549) is 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid is O=C(O)C=CC1Cc2ccccc2N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid?
The InChIKey is CHHHEXMGFPVZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19(23)11-10-16-12-17-8-4-5-9-18(17)21(13-16)20(24)25-14-15-6-2-1-3-7-15/h1-11,16H,12-14H2,(H,22,23).
What are the key properties of 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid?
3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylmethoxycarbonyl-3,4-dihydro-2H-quinolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 77325549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).