4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid

C22H27NO3 — CID 43836049

IUPAC4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid
SMILESCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C22H27NO3/c1-3-4-5-6-7-14-26-20-12-13-21(17(2)15-20)23-16-18-8-10-19(11-9-18)22(24)25/h8-13,15-16H,3-7,14H2,1-2H3,(H,24,25)/b23-16+
InChIKeyVAOCDWZFPWKOPF-XQNSMLJCSA-N
MW353.46 g/mol
LogP5.79
Rot. Bonds10

About 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid

4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid (PubChem CID 43836049) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid
PubChem CID43836049
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid
SMILESCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C22H27NO3/c1-3-4-5-6-7-14-26-20-12-13-21(17(2)15-20)23-16-18-8-10-19(11-9-18)22(24)25/h8-13,15-16H,3-7,14H2,1-2H3,(H,24,25)/b23-16+
InChIKeyVAOCDWZFPWKOPF-XQNSMLJCSA-N
XLogP5.79
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
[4-chloro-3-[4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(2-methyl-4-octoxyphenyl)iminomethyl]benzoate
CID 101153436
ethane;4-octoxybenzoic acid
CID 144740890
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
tert-butyl N-[2-[3-methyl-4-[[4-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]iminomethyl]phenyl]methylideneamino]phenoxy]ethyl]carbamate
CID 145060059
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912

Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid (CID 43836049) is 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid is CCCCCCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid?
The InChIKey is VAOCDWZFPWKOPF-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H27NO3/c1-3-4-5-6-7-14-26-20-12-13-21(17(2)15-20)23-16-18-8-10-19(11-9-18)22(24)25/h8-13,15-16H,3-7,14H2,1-2H3,(H,24,25)/b23-16+.
What are the key properties of 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid?
4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid has a molecular weight of 353.46 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptoxy-2-methylphenyl)iminomethyl]benzoic acid is sourced from PubChem (CID 43836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).