3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid

C25H25N3O4 — CID 53234382

IUPAC3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid
SMILESCC(C)Oc1ccc(-c2onc3c2CCc2cc(CNCCC(=O)O)ccc2-3)cc1C#N
InChIInChI=1S/C25H25N3O4/c1-15(2)31-22-8-5-18(12-19(22)13-26)25-21-7-4-17-11-16(14-27-10-9-23(29)30)3-6-20(17)24(21)28-32-25/h3,5-6,8,11-12,15,27H,4,7,9-10,14H2,1-2H3,(H,29,30)
InChIKeyQYCHUEYJCMHHRE-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.33
Rot. Bonds8

About 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid

3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid (PubChem CID 53234382) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid
PubChem CID53234382
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid
SMILESCC(C)Oc1ccc(-c2onc3c2CCc2cc(CNCCC(=O)O)ccc2-3)cc1C#N
InChIInChI=1S/C25H25N3O4/c1-15(2)31-22-8-5-18(12-19(22)13-26)25-21-7-4-17-11-16(14-27-10-9-23(29)30)3-6-20(17)24(21)28-32-25/h3,5-6,8,11-12,15,27H,4,7,9-10,14H2,1-2H3,(H,29,30)
InChIKeyQYCHUEYJCMHHRE-UHFFFAOYSA-N
XLogP4.33
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-((3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 53234380
1-[[3-(3-Cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53234381
1-((3-(4-Isopropoxy-2-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 67169586
1-[[3-(3,4-Diethoxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 68182170
2-[2-[[7-[3-(Aminomethyl)phenyl]-3-methyl-1,2-benzoxazol-5-yl]methoxy]phenyl]acetic acid
CID 139561086
3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-7-vinyl-4,5-dihydronaphtho[1,2-c]isoxazole
CID 67171233
3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazole-7-carbaldehyde
CID 86669879
4-[1-Piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
CID 175359105
4-[1-Piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
CID 175359113
6-cyano-7-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 46701687
3-[[4-[1-[4-(3,5-Dimethyl-1,2-oxazol-4-yl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151237
2-Isopropoxy-5-(7-vinyl-4,5-dihydronaphtho[1,2-c]isoxazol-3-yl)benzonitrile
CID 67170307

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid (CID 53234382) is 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid is CC(C)Oc1ccc(-c2onc3c2CCc2cc(CNCCC(=O)O)ccc2-3)cc1C#N.
What is the InChIKey of 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid?
The InChIKey is QYCHUEYJCMHHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15(2)31-22-8-5-18(12-19(22)13-26)25-21-7-4-17-11-16(14-27-10-9-23(29)30)3-6-20(17)24(21)28-32-25/h3,5-6,8,11-12,15,27H,4,7,9-10,14H2,1-2H3,(H,29,30).
What are the key properties of 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid?
3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid is sourced from PubChem (CID 53234382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).