2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid

C22H19NO4 — CID 127039698

IUPAC2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H19NO4/c24-21(25)14-18-9-4-5-12-20(18)17-10-6-11-19(13-17)23-22(26)27-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
InChIKeyOTOSDJHWEKMFRH-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.73
Rot. Bonds6

About 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid

2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid (PubChem CID 127039698) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid
PubChem CID127039698
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1-c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H19NO4/c24-21(25)14-18-9-4-5-12-20(18)17-10-6-11-19(13-17)23-22(26)27-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,26)(H,24,25)
InChIKeyOTOSDJHWEKMFRH-UHFFFAOYSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid (CID 127039698) is 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid is O=C(O)Cc1ccccc1-c1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid?
The InChIKey is OTOSDJHWEKMFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-21(25)14-18-9-4-5-12-20(18)17-10-6-11-19(13-17)23-22(26)27-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid?
2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid has a molecular weight of 361.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(phenylmethoxycarbonylamino)phenyl]phenyl]acetic acid is sourced from PubChem (CID 127039698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).