2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid

C21H25NO3 — CID 122558233

IUPAC2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid
SMILESCC(C)N(C(=O)c1ccccc1-c1cccc(CC(=O)O)c1)C(C)C
InChIInChI=1S/C21H25NO3/c1-14(2)22(15(3)4)21(25)19-11-6-5-10-18(19)17-9-7-8-16(12-17)13-20(23)24/h5-12,14-15H,13H2,1-4H3,(H,23,24)
InChIKeyNWHVEAVNWLCPTH-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.24
Rot. Bonds6

About 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid

2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid (PubChem CID 122558233) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid
PubChem CID122558233
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid
SMILESCC(C)N(C(=O)c1ccccc1-c1cccc(CC(=O)O)c1)C(C)C
InChIInChI=1S/C21H25NO3/c1-14(2)22(15(3)4)21(25)19-11-6-5-10-18(19)17-9-7-8-16(12-17)13-20(23)24/h5-12,14-15H,13H2,1-4H3,(H,23,24)
InChIKeyNWHVEAVNWLCPTH-UHFFFAOYSA-N
XLogP4.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid (CID 122558233) is 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid is CC(C)N(C(=O)c1ccccc1-c1cccc(CC(=O)O)c1)C(C)C.
What is the InChIKey of 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid?
The InChIKey is NWHVEAVNWLCPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)22(15(3)4)21(25)19-11-6-5-10-18(19)17-9-7-8-16(12-17)13-20(23)24/h5-12,14-15H,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid?
2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid has a molecular weight of 339.44 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 122558233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).