N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide

C19H19NO5 — CID 97042914

IUPACN-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide
SMILESCc1cc([C@@H](O)CCNC(=O)c2cc3ccccc3oc2=O)c(C)o1
InChIInChI=1S/C19H19NO5/c1-11-9-14(12(2)24-11)16(21)7-8-20-18(22)15-10-13-5-3-4-6-17(13)25-19(15)23/h3-6,9-10,16,21H,7-8H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyLYQCCRCEMLGGTB-INIZCTEOSA-N
MW341.36 g/mol
LogP2.86
Rot. Bonds5

About N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide

N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide (PubChem CID 97042914) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide
PubChem CID97042914
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC NameN-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide
SMILESCc1cc([C@@H](O)CCNC(=O)c2cc3ccccc3oc2=O)c(C)o1
InChIInChI=1S/C19H19NO5/c1-11-9-14(12(2)24-11)16(21)7-8-20-18(22)15-10-13-5-3-4-6-17(13)25-19(15)23/h3-6,9-10,16,21H,7-8H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyLYQCCRCEMLGGTB-INIZCTEOSA-N
XLogP2.86
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]benzamide
CID 121133050
N-[(3R)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-fluorobenzamide
CID 97042845
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 121133032
N-(3-hydroxy-3-thiophen-2-ylpropyl)-2-oxochromene-3-carboxamide
CID 71787831
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethylbenzamide
CID 121133041
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-nitrobenzamide
CID 121133067
N-[2-(2-hydroxypropylamino)ethyl]-2-oxochromene-3-carboxamide
CID 104593757
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4,6-trimethylbenzamide
CID 121133057
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2,4-dimethoxybenzamide
CID 121133086
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methyl-3-nitrobenzamide
CID 121133079
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-ethylbutanamide
CID 121133019

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide (CID 97042914) is N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide is Cc1cc([C@@H](O)CCNC(=O)c2cc3ccccc3oc2=O)c(C)o1.
What is the InChIKey of N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide?
The InChIKey is LYQCCRCEMLGGTB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO5/c1-11-9-14(12(2)24-11)16(21)7-8-20-18(22)15-10-13-5-3-4-6-17(13)25-19(15)23/h3-6,9-10,16,21H,7-8H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide?
N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 97042914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).