4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid

C23H23NO4 — CID 1017307

IUPAC4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26)
InChIKeyVCPBLASEFYZTCH-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.97
Rot. Bonds9

About 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid

4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 1017307) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID1017307
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26)
InChIKeyVCPBLASEFYZTCH-UHFFFAOYSA-N
XLogP4.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (CID 1017307) is 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is CCOc1cc(CNc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is VCPBLASEFYZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26).
What are the key properties of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 1017307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).