(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid

C19H21NO4 — CID 120693190

IUPAC(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)O
InChIInChI=1S/C19H21NO4/c1-2-3-7-16(19(22)23)20-18(21)10-14-11-24-17-9-13-6-4-5-12(13)8-15(14)17/h2-3,8-9,11,16H,4-7,10H2,1H3,(H,20,21)(H,22,23)/b3-2+
InChIKeyNVRLIXYUEPJKLC-NSCUHMNNSA-N
MW327.38 g/mol
LogP3.00
Rot. Bonds6

About (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid (PubChem CID 120693190) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid
PubChem CID120693190
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)O
InChIInChI=1S/C19H21NO4/c1-2-3-7-16(19(22)23)20-18(21)10-14-11-24-17-9-13-6-4-5-12(13)8-15(14)17/h2-3,8-9,11,16H,4-7,10H2,1H3,(H,20,21)(H,22,23)/b3-2+
InChIKeyNVRLIXYUEPJKLC-NSCUHMNNSA-N
XLogP3.00
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]propanoic acid
CID 119244207
3-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 119237147
diethyl 2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]propanedioate
CID 33242600
N-tert-butyl-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 9451645
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475
2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199364
N-[4-[1-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]ethyl]phenyl]propanamide
CID 55675441
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(3-ethoxypropyl)acetamide
CID 29292252
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(3-hydroxypropyl)acetamide
CID 78798042
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 51154057
N-[2-(benzylamino)-2-oxoethyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 46462194
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33111138

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid (CID 120693190) is (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)O.
What is the InChIKey of (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid?
The InChIKey is NVRLIXYUEPJKLC-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-3-7-16(19(22)23)20-18(21)10-14-11-24-17-9-13-6-4-5-12(13)8-15(14)17/h2-3,8-9,11,16H,4-7,10H2,1H3,(H,20,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).