(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine

C19H23NO4 — CID 173306528

IUPAC(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
SMILESCOc1cccc2c1C[C@@H](C(=O)O)CO2.C[C@@H](N)c1ccccc1
InChIInChI=1S/C11H12O4.C8H11N/c1-14-9-3-2-4-10-8(9)5-7(6-15-10)11(12)13;1-7(9)8-5-3-2-4-6-8/h2-4,7H,5-6H2,1H3,(H,12,13);2-7H,9H2,1H3/t2*7-/m11/s1
InChIKeyZNNYFJPTWWYVHP-HFEGYEGKSA-N
MW329.40 g/mol
LogP3.04
Rot. Bonds3

About (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine

(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine (PubChem CID 173306528) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
PubChem CID173306528
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine
SMILESCOc1cccc2c1C[C@@H](C(=O)O)CO2.C[C@@H](N)c1ccccc1
InChIInChI=1S/C11H12O4.C8H11N/c1-14-9-3-2-4-10-8(9)5-7(6-15-10)11(12)13;1-7(9)8-5-3-2-4-6-8/h2-4,7H,5-6H2,1H3,(H,12,13);2-7H,9H2,1H3/t2*7-/m11/s1
InChIKeyZNNYFJPTWWYVHP-HFEGYEGKSA-N
XLogP3.04
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine with MolForge

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Related Compounds

(3R)-5-bromo-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 92864057
(3S)-5-chloro-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 96778514
(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 21472250
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
[(3R)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 130660382
[(3S)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 71713222
cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028
(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 18739701
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3R)-5-methoxy-N-propan-2-yl-N-propyl-3,4-dihydro-2H-chromen-3-amine
CID 10563531
3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117198928
2-[(3R)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129462509

Frequently Asked Questions

What is the IUPAC name of (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine?
The IUPAC name of (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine (CID 173306528) is (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine.
What is the SMILES notation for (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine?
The canonical SMILES for (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine is COc1cccc2c1C[C@@H](C(=O)O)CO2.C[C@@H](N)c1ccccc1.
What is the InChIKey of (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine?
The InChIKey is ZNNYFJPTWWYVHP-HFEGYEGKSA-N. The full InChI is InChI=1S/C11H12O4.C8H11N/c1-14-9-3-2-4-10-8(9)5-7(6-15-10)11(12)13;1-7(9)8-5-3-2-4-6-8/h2-4,7H,5-6H2,1H3,(H,12,13);2-7H,9H2,1H3/t2*7-/m11/s1.
What are the key properties of (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine?
(3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine has a molecular weight of 329.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid;(1R)-1-phenylethanamine is sourced from PubChem (CID 173306528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).