aniline;2-octoxycarbonyl-6-octylbenzoic acid

C30H45NO4 — CID 174934045

IUPACaniline;2-octoxycarbonyl-6-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.Nc1ccccc1
InChIInChI=1S/C24H38O4.C6H7N/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;7-6-4-2-1-3-5-6/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-5H,7H2
InChIKeyXYZOSBYGOAACCF-UHFFFAOYSA-N
MW483.69 g/mol
LogP8.07
Rot. Bonds16

About aniline;2-octoxycarbonyl-6-octylbenzoic acid

aniline;2-octoxycarbonyl-6-octylbenzoic acid (PubChem CID 174934045) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is aniline;2-octoxycarbonyl-6-octylbenzoic acid.

Molecular Properties

Compound Nameaniline;2-octoxycarbonyl-6-octylbenzoic acid
PubChem CID174934045
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Nameaniline;2-octoxycarbonyl-6-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.Nc1ccccc1
InChIInChI=1S/C24H38O4.C6H7N/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;7-6-4-2-1-3-5-6/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-5H,7H2
InChIKeyXYZOSBYGOAACCF-UHFFFAOYSA-N
XLogP8.07
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
2-octoxycarbonyl-6-octylbenzoic acid;quinoline
CID 174950139
2-amino-3-hexylbenzoic acid;hexyl 2-aminobenzoate
CID 175761932
3-octoxycarbonylphthalic acid
CID 141109904
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167
1-(azetidin-3-yl)cyclopropan-1-amine;2-octoxycarbonyl-6-octylbenzoic acid
CID 174596145
2-octoxycarbonyl-3-octylbenzoic acid;(Z)-stilbene
CID 174298718
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313

Frequently Asked Questions

What is the IUPAC name of aniline;2-octoxycarbonyl-6-octylbenzoic acid?
The IUPAC name of aniline;2-octoxycarbonyl-6-octylbenzoic acid (CID 174934045) is aniline;2-octoxycarbonyl-6-octylbenzoic acid.
What is the SMILES notation for aniline;2-octoxycarbonyl-6-octylbenzoic acid?
The canonical SMILES for aniline;2-octoxycarbonyl-6-octylbenzoic acid is CCCCCCCCOC(=O)c1cccc(CCCCCCCC)c1C(=O)O.Nc1ccccc1.
What is the InChIKey of aniline;2-octoxycarbonyl-6-octylbenzoic acid?
The InChIKey is XYZOSBYGOAACCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C6H7N/c1-3-5-7-9-11-13-16-20-17-15-18-21(22(20)23(25)26)24(27)28-19-14-12-10-8-6-4-2;7-6-4-2-1-3-5-6/h15,17-18H,3-14,16,19H2,1-2H3,(H,25,26);1-5H,7H2.
What are the key properties of aniline;2-octoxycarbonyl-6-octylbenzoic acid?
aniline;2-octoxycarbonyl-6-octylbenzoic acid has a molecular weight of 483.69 g/mol, XLogP of 8.07, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-octoxycarbonyl-6-octylbenzoic acid is sourced from PubChem (CID 174934045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).