3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid

C21H25NO3 — CID 68571654

IUPAC3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid
SMILESC=CCCCCC(C)Oc1ccc(C(=O)O)c(-c2ccccc2)c1N
InChIInChI=1S/C21H25NO3/c1-3-4-5-7-10-15(2)25-18-14-13-17(21(23)24)19(20(18)22)16-11-8-6-9-12-16/h3,6,8-9,11-15H,1,4-5,7,10,22H2,2H3,(H,23,24)
InChIKeyOQKSYCUKFZWRIY-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.15
Rot. Bonds9

About 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid

3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid (PubChem CID 68571654) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid
PubChem CID68571654
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid
SMILESC=CCCCCC(C)Oc1ccc(C(=O)O)c(-c2ccccc2)c1N
InChIInChI=1S/C21H25NO3/c1-3-4-5-7-10-15(2)25-18-14-13-17(21(23)24)19(20(18)22)16-11-8-6-9-12-16/h3,6,8-9,11-15H,1,4-5,7,10,22H2,2H3,(H,23,24)
InChIKeyOQKSYCUKFZWRIY-UHFFFAOYSA-N
XLogP5.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hept-6-en-2-yloxybenzamide
CID 126716745
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
hept-6-en-2-yl phenyl carbonate
CID 139630372
3-(dimethylamino)-4-[(2S)-oct-7-en-2-yl]oxyphenol
CID 68572541
(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
CID 101240763
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
benzyl 2-methylhex-5-enoate
CID 14713099
(2R)-2-methylnon-8-enoic acid
CID 129385535
methyl (2R)-2-methylnon-8-enoate
CID 58289580
undec-10-en-2-ylbenzene
CID 140694797
tridec-12-en-2-ylbenzene
CID 140694820

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid?
The IUPAC name of 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid (CID 68571654) is 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid.
What is the SMILES notation for 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid?
The canonical SMILES for 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid is C=CCCCCC(C)Oc1ccc(C(=O)O)c(-c2ccccc2)c1N.
What is the InChIKey of 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid?
The InChIKey is OQKSYCUKFZWRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-4-5-7-10-15(2)25-18-14-13-17(21(23)24)19(20(18)22)16-11-8-6-9-12-16/h3,6,8-9,11-15H,1,4-5,7,10,22H2,2H3,(H,23,24).
What are the key properties of 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid?
3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid has a molecular weight of 339.44 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oct-7-en-2-yloxy-2-phenylbenzoic acid is sourced from PubChem (CID 68571654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).