2-ethyl-4-(octadecoxyamino)benzoic acid

C27H47NO3 — CID 88658368

IUPAC2-ethyl-4-(octadecoxyamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCONc1ccc(C(=O)O)c(CC)c1
InChIInChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-28-25-20-21-26(27(29)30)24(4-2)23-25/h20-21,23,28H,3-19,22H2,1-2H3,(H,29,30)
InChIKeyCTQDNEOPCNTMEF-UHFFFAOYSA-N
MW433.68 g/mol
LogP8.55
Rot. Bonds21

About 2-ethyl-4-(octadecoxyamino)benzoic acid

2-ethyl-4-(octadecoxyamino)benzoic acid (PubChem CID 88658368) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 2-ethyl-4-(octadecoxyamino)benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-(octadecoxyamino)benzoic acid
PubChem CID88658368
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name2-ethyl-4-(octadecoxyamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCONc1ccc(C(=O)O)c(CC)c1
InChIInChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-28-25-20-21-26(27(29)30)24(4-2)23-25/h20-21,23,28H,3-19,22H2,1-2H3,(H,29,30)
InChIKeyCTQDNEOPCNTMEF-UHFFFAOYSA-N
XLogP8.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(ethoxyamino)-2-ethylbenzoic acid
CID 87455790
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
N-octoxyaniline
CID 53446638
2-octadecoxyterephthalic acid
CID 142668937
4-decoxy-2-hexoxybenzoic acid
CID 141156533
4-(cyclohexylamino)-2-pentylbenzoic acid
CID 175412341
2-pentoxyterephthalic acid
CID 86182031
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307
4-amino-2-nonoxybenzoic acid
CID 106954713
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
2-heptadecylterephthalic acid
CID 19597057
5-methyl-2-nonoxybenzoic acid
CID 63463067

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(octadecoxyamino)benzoic acid?
The IUPAC name of 2-ethyl-4-(octadecoxyamino)benzoic acid (CID 88658368) is 2-ethyl-4-(octadecoxyamino)benzoic acid.
What is the SMILES notation for 2-ethyl-4-(octadecoxyamino)benzoic acid?
The canonical SMILES for 2-ethyl-4-(octadecoxyamino)benzoic acid is CCCCCCCCCCCCCCCCCCONc1ccc(C(=O)O)c(CC)c1.
What is the InChIKey of 2-ethyl-4-(octadecoxyamino)benzoic acid?
The InChIKey is CTQDNEOPCNTMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-28-25-20-21-26(27(29)30)24(4-2)23-25/h20-21,23,28H,3-19,22H2,1-2H3,(H,29,30).
What are the key properties of 2-ethyl-4-(octadecoxyamino)benzoic acid?
2-ethyl-4-(octadecoxyamino)benzoic acid has a molecular weight of 433.68 g/mol, XLogP of 8.55, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(octadecoxyamino)benzoic acid is sourced from PubChem (CID 88658368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).