2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid

C30H33NO7 — CID 89285027

IUPAC2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(N(CC(=O)O)C(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C30H33NO7/c1-3-4-5-6-7-20-37-26-16-10-23(11-17-26)30(35)38-27-18-12-24(13-19-27)31(21-28(32)33)29(34)22-8-14-25(36-2)15-9-22/h8-19H,3-7,20-21H2,1-2H3,(H,32,33)
InChIKeyALMOLSWJBOCQEL-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.99
Rot. Bonds14

About 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid

2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid (PubChem CID 89285027) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid
PubChem CID89285027
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(N(CC(=O)O)C(=O)c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C30H33NO7/c1-3-4-5-6-7-20-37-26-16-10-23(11-17-26)30(35)38-27-18-12-24(13-19-27)31(21-28(32)33)29(34)22-8-14-25(36-2)15-9-22/h8-19H,3-7,20-21H2,1-2H3,(H,32,33)
InChIKeyALMOLSWJBOCQEL-UHFFFAOYSA-N
XLogP5.99
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
CID 71488904
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid?
The IUPAC name of 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid (CID 89285027) is 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(N(CC(=O)O)C(=O)c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid?
The InChIKey is ALMOLSWJBOCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO7/c1-3-4-5-6-7-20-37-26-16-10-23(11-17-26)30(35)38-27-18-12-24(13-19-27)31(21-28(32)33)29(34)22-8-14-25(36-2)15-9-22/h8-19H,3-7,20-21H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid?
2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid has a molecular weight of 519.59 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptoxybenzoyl)oxy-N-(4-methoxybenzoyl)anilino]acetic acid is sourced from PubChem (CID 89285027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).