4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid

C21H17NO3 — CID 683999

IUPAC4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H17NO3/c23-21(24)18-8-10-19(11-9-18)22-14-16-6-12-20(13-7-16)25-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,23,24)/b22-14+
InChIKeyMSCJUURDUNFVPB-HYARGMPZSA-N
MW331.37 g/mol
LogP4.71
Rot. Bonds6

About 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid

4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid (PubChem CID 683999) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid
PubChem CID683999
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C21H17NO3/c23-21(24)18-8-10-19(11-9-18)22-14-16-6-12-20(13-7-16)25-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,23,24)/b22-14+
InChIKeyMSCJUURDUNFVPB-HYARGMPZSA-N
XLogP4.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid (CID 683999) is 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is MSCJUURDUNFVPB-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17NO3/c23-21(24)18-8-10-19(11-9-18)22-14-16-6-12-20(13-7-16)25-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,23,24)/b22-14+.
What are the key properties of 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid?
4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 683999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).