3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid

C19H18ClNO5 — CID 119254909

IUPAC3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H18ClNO5/c20-15-8-12(9-16-18(15)26-7-6-25-16)10-17(22)21-11-14(19(23)24)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,21,22)(H,23,24)
InChIKeyRNRFQVQJVKGUBU-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.64
Rot. Bonds6

About 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid

3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid (PubChem CID 119254909) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
PubChem CID119254909
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H18ClNO5/c20-15-8-12(9-16-18(15)26-7-6-25-16)10-17(22)21-11-14(19(23)24)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,21,22)(H,23,24)
InChIKeyRNRFQVQJVKGUBU-UHFFFAOYSA-N
XLogP2.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid with MolForge

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
CID 78865213
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 18121363
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol
CID 111449046

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid (CID 119254909) is 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid is O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is RNRFQVQJVKGUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5/c20-15-8-12(9-16-18(15)26-7-6-25-16)10-17(22)21-11-14(19(23)24)13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid?
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 375.81 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).