2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid

C23H21NO3 — CID 24825479

IUPAC2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO3/c25-23(26)22-14-21(22)17-9-11-18(12-10-17)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21-22,24H,14-15H2,(H,25,26)
InChIKeyABFWFUAKPRLLAW-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.28
Rot. Bonds7

About 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid

2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 24825479) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID24825479
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO3/c25-23(26)22-14-21(22)17-9-11-18(12-10-17)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21-22,24H,14-15H2,(H,25,26)
InChIKeyABFWFUAKPRLLAW-UHFFFAOYSA-N
XLogP5.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid (CID 24825479) is 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ABFWFUAKPRLLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c25-23(26)22-14-21(22)17-9-11-18(12-10-17)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21-22,24H,14-15H2,(H,25,26).
What are the key properties of 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24825479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).