(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide

C21H21NO5 — CID 7095334

IUPAC(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
SMILESC[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCCO
InChIInChI=1S/C21H21NO5/c1-14(21(25)22-10-5-11-23)26-16-8-9-17-18(15-6-3-2-4-7-15)13-20(24)27-19(17)12-16/h2-4,6-9,12-14,23H,5,10-11H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyRVAHKSHGNUPUIP-AWEZNQCLSA-N
MW367.40 g/mol
LogP2.73
Rot. Bonds7

About (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide

(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide (PubChem CID 7095334) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
PubChem CID7095334
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
SMILESC[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCCO
InChIInChI=1S/C21H21NO5/c1-14(21(25)22-10-5-11-23)26-16-8-9-17-18(15-6-3-2-4-7-15)13-20(24)27-19(17)12-16/h2-4,6-9,12-14,23H,5,10-11H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyRVAHKSHGNUPUIP-AWEZNQCLSA-N
XLogP2.73
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
(2S)-N-(2-morpholin-4-ium-4-ylethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7633293
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)propanamide
CID 4906505
(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7070060
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide?
The IUPAC name of (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide (CID 7095334) is (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide.
What is the SMILES notation for (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide?
The canonical SMILES for (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide is C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCCCO.
What is the InChIKey of (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide?
The InChIKey is RVAHKSHGNUPUIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(21(25)22-10-5-11-23)26-16-8-9-17-18(15-6-3-2-4-7-15)13-20(24)27-19(17)12-16/h2-4,6-9,12-14,23H,5,10-11H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide?
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide has a molecular weight of 367.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide is sourced from PubChem (CID 7095334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).