4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid

C22H27NO6 — CID 70364014

IUPAC4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)O)cc1.COc1ccc(N)cc1
InChIInChI=1S/C15H18O5.C7H9NO/c1-2-14(16)20-11-5-3-4-10-19-13-8-6-12(7-9-13)15(17)18;1-9-7-4-2-6(8)3-5-7/h2,6-9H,1,3-5,10-11H2,(H,17,18);2-5H,8H2,1H3
InChIKeyIHFYPENGEUNEFL-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.94
Rot. Bonds10

About 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid

4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid (PubChem CID 70364014) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid.

Molecular Properties

Compound Name4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
PubChem CID70364014
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
SMILESC=CC(=O)OCCCCCOc1ccc(C(=O)O)cc1.COc1ccc(N)cc1
InChIInChI=1S/C15H18O5.C7H9NO/c1-2-14(16)20-11-5-3-4-10-19-13-8-6-12(7-9-13)15(17)18;1-9-7-4-2-6(8)3-5-7/h2,6-9H,1,3-5,10-11H2,(H,17,18);2-5H,8H2,1H3
InChIKeyIHFYPENGEUNEFL-UHFFFAOYSA-N
XLogP3.94
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-bromoaniline;4-(7-prop-2-enoyloxyheptoxy)benzoic acid
CID 70363903
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
4-methoxyaniline;4-[6-(2-methylprop-2-enoxy)hexoxy]benzoic acid
CID 70363882
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
6-[4-[2,2-bis(4-aminophenyl)ethyl]phenoxy]hexyl prop-2-enoate
CID 118554210
2-methylbenzene-1,3-dicarboxylic acid;4-(3-prop-2-enoyloxypropoxy)benzoic acid
CID 174567210
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710

Frequently Asked Questions

What is the IUPAC name of 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid?
The IUPAC name of 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid (CID 70364014) is 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid.
What is the SMILES notation for 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid?
The canonical SMILES for 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid is C=CC(=O)OCCCCCOc1ccc(C(=O)O)cc1.COc1ccc(N)cc1.
What is the InChIKey of 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid?
The InChIKey is IHFYPENGEUNEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.C7H9NO/c1-2-14(16)20-11-5-3-4-10-19-13-8-6-12(7-9-13)15(17)18;1-9-7-4-2-6(8)3-5-7/h2,6-9H,1,3-5,10-11H2,(H,17,18);2-5H,8H2,1H3.
What are the key properties of 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid?
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid is sourced from PubChem (CID 70364014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).