2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid

C22H19NO3 — CID 18795158

IUPAC2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid
SMILESCCOc1ccc(/C=N/c2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C22H19NO3/c1-2-26-19-13-7-16(8-14-19)15-23-18-11-9-17(10-12-18)20-5-3-4-6-21(20)22(24)25/h3-15H,2H2,1H3,(H,24,25)/b23-15+
InChIKeyVVPBBHXUGSQUEH-HZHRSRAPSA-N
MW345.40 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid

2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid (PubChem CID 18795158) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid
PubChem CID18795158
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid
SMILESCCOc1ccc(/C=N/c2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C22H19NO3/c1-2-26-19-13-7-16(8-14-19)15-23-18-11-9-17(10-12-18)20-5-3-4-6-21(20)22(24)25/h3-15H,2H2,1H3,(H,24,25)/b23-15+
InChIKeyVVPBBHXUGSQUEH-HZHRSRAPSA-N
XLogP5.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-N-phenylmethanimine
CID 555222
1-(4-ethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 767226
2-(4-propoxyphenyl)benzoic acid
CID 62802761
1-(4-ethoxyphenyl)-N-[4-[4-[(4-ethoxyphenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3287327
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
2-[(4-ethoxyphenyl)methylideneamino]fluoren-9-one
CID 821961
2-[4-(phenyliminomethyl)phenoxy]ethanol
CID 50742114
2-(4-decoxyphenyl)benzoic acid
CID 19898368
N-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]propanamide
CID 835020
2-[5-(4-ethoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
CID 100503714
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
bis[5-[4-[(4-methylphenyl)iminomethyl]phenoxy]pentyl] benzene-1,2-dicarboxylate
CID 102065161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid (CID 18795158) is 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid is CCOc1ccc(/C=N/c2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid?
The InChIKey is VVPBBHXUGSQUEH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-26-19-13-7-16(8-14-19)15-23-18-11-9-17(10-12-18)20-5-3-4-6-21(20)22(24)25/h3-15H,2H2,1H3,(H,24,25)/b23-15+.
What are the key properties of 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid?
2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)methylideneamino]phenyl]benzoic acid is sourced from PubChem (CID 18795158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).