(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

C21H23NO5 — CID 145379734

IUPAC(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCCCOc1cccc([C@H]2c3cc(C(=O)O)cc(C(=O)NC)c3O[C@@H]2C)c1
InChIInChI=1S/C21H23NO5/c1-4-8-26-15-7-5-6-13(9-15)18-12(2)27-19-16(18)10-14(21(24)25)11-17(19)20(23)22-3/h5-7,9-12,18H,4,8H2,1-3H3,(H,22,23)(H,24,25)/t12-,18+/m1/s1
InChIKeyROFMIGMPWNZXAL-XIKOKIGWSA-N
MW369.42 g/mol
LogP3.45
Rot. Bonds6

About (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 145379734) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID145379734
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCCCOc1cccc([C@H]2c3cc(C(=O)O)cc(C(=O)NC)c3O[C@@H]2C)c1
InChIInChI=1S/C21H23NO5/c1-4-8-26-15-7-5-6-13(9-15)18-12(2)27-19-16(18)10-14(21(24)25)11-17(19)20(23)22-3/h5-7,9-12,18H,4,8H2,1-3H3,(H,22,23)(H,24,25)/t12-,18+/m1/s1
InChIKeyROFMIGMPWNZXAL-XIKOKIGWSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,3R)-3-[3-(2-methoxyethoxy)phenyl]-2-methyl-5-[2-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]acetyl]-2,3-dihydro-1-benzofuran-7-yl]propan-1-one
CID 159267683
(2R,3S)-5-N-[(5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 145379696
(2R,3S)-7-N,2-dimethyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987308
2-[3-(2-hydroxyethoxy)phenyl]-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 175749947
(2S,3S)-5-N-cyclopropyl-2-(hydroxymethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987230
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
N-[1-(hydroxymethyl)cyclopropyl]-3-propoxybenzamide
CID 113337544
N-benzyl-2-[methyl-(3-propoxybenzoyl)amino]benzamide
CID 4960086
5-(3-propoxyphenyl)-1,3-oxazolidine-2,4-dione
CID 114239608
2-[(3-butoxybenzoyl)amino]-N-methylbenzamide
CID 17354046
(2S,3S)-2-(fluoromethyl)-5-N-[(2R)-2-(3-hydroxypropyl)cyclopropyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138655398

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 145379734) is (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is CCCOc1cccc([C@H]2c3cc(C(=O)O)cc(C(=O)NC)c3O[C@@H]2C)c1.
What is the InChIKey of (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is ROFMIGMPWNZXAL-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-8-26-15-7-5-6-13(9-15)18-12(2)27-19-16(18)10-14(21(24)25)11-17(19)20(23)22-3/h5-7,9-12,18H,4,8H2,1-3H3,(H,22,23)(H,24,25)/t12-,18+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
(2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-7-(methylcarbamoyl)-3-(3-propoxyphenyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 145379734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).