2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

C21H18FNO4 — CID 10109533

IUPAC2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCN(C/C=C(/C#Cc1ccc2c(c1)OCO2)c1cccc(F)c1)CC(=O)O
InChIInChI=1S/C21H18FNO4/c1-23(13-21(24)25)10-9-16(17-3-2-4-18(22)12-17)7-5-15-6-8-19-20(11-15)27-14-26-19/h2-4,6,8-9,11-12H,10,13-14H2,1H3,(H,24,25)/b16-9-
InChIKeyWOPPFSTYGZWJOH-SXGWCWSVSA-N
MW367.38 g/mol
LogP3.01
Rot. Bonds5

About 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid

2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (PubChem CID 10109533) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
PubChem CID10109533
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid
SMILESCN(C/C=C(/C#Cc1ccc2c(c1)OCO2)c1cccc(F)c1)CC(=O)O
InChIInChI=1S/C21H18FNO4/c1-23(13-21(24)25)10-9-16(17-3-2-4-18(22)12-17)7-5-15-6-8-19-20(11-15)27-14-26-19/h2-4,6,8-9,11-12H,10,13-14H2,1H3,(H,24,25)/b16-9-
InChIKeyWOPPFSTYGZWJOH-SXGWCWSVSA-N
XLogP3.01
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
2-[3-(4-fluorophenyl)pent-2-en-4-ynyl-methylamino]acetic acid
CID 90858503
4-(1,3-benzodioxol-5-yl)but-3-ynoic acid
CID 83700882
2-[[(E)-5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-3-phenylpent-2-en-4-ynyl]-methylamino]acetamide
CID 143247598
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
1-(3-fluorophenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 43227335
2-[1,3-benzodioxole-5-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802773
3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 54039899
1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid (CID 10109533) is 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is CN(C/C=C(/C#Cc1ccc2c(c1)OCO2)c1cccc(F)c1)CC(=O)O.
What is the InChIKey of 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
The InChIKey is WOPPFSTYGZWJOH-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-23(13-21(24)25)10-9-16(17-3-2-4-18(22)12-17)7-5-15-6-8-19-20(11-15)27-14-26-19/h2-4,6,8-9,11-12H,10,13-14H2,1H3,(H,24,25)/b16-9-.
What are the key properties of 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid?
2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid has a molecular weight of 367.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)pent-2-en-4-ynyl]-methylamino]acetic acid is sourced from PubChem (CID 10109533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).