2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid

C18H19NO2 — CID 4051322

IUPAC2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid
SMILESCC(C)c1ccc(/C=N/c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-13(2)16-7-3-15(4-8-16)12-19-17-9-5-14(6-10-17)11-18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/b19-12+
InChIKeySMCANMPDXCHZEE-XDHOZWIPSA-N
MW281.36 g/mol
LogP4.19
Rot. Bonds5

About 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid

2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid (PubChem CID 4051322) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid
PubChem CID4051322
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid
SMILESCC(C)c1ccc(/C=N/c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C18H19NO2/c1-13(2)16-7-3-15(4-8-16)12-19-17-9-5-14(6-10-17)11-18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/b19-12+
InChIKeySMCANMPDXCHZEE-XDHOZWIPSA-N
XLogP4.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid (CID 4051322) is 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid is CC(C)c1ccc(/C=N/c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid?
The InChIKey is SMCANMPDXCHZEE-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13(2)16-7-3-15(4-8-16)12-19-17-9-5-14(6-10-17)11-18(20)21/h3-10,12-13H,11H2,1-2H3,(H,20,21)/b19-12+.
What are the key properties of 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid?
2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid has a molecular weight of 281.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]acetic acid is sourced from PubChem (CID 4051322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).