2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

C24H20Cl2F2N2O4 — CID 162665636

IUPAC2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H20Cl2F2N2O4/c1-13(22(31)32)15-8-6-14(7-9-15)12-29-24(33)30-16-10-18(25)21(19(26)11-16)17-4-2-3-5-20(17)34-23(27)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyVYAAKWDFQDFROH-UHFFFAOYSA-N
MW509.34 g/mol
LogP6.77
Rot. Bonds8

About 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid

2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (PubChem CID 162665636) has the molecular formula C24H20Cl2F2N2O4 and a molecular weight of 509.34 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
PubChem CID162665636
Molecular FormulaC24H20Cl2F2N2O4
Molecular Weight509.34 g/mol
Exact Mass508.08
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H20Cl2F2N2O4/c1-13(22(31)32)15-8-6-14(7-9-15)12-29-24(33)30-16-10-18(25)21(19(26)11-16)17-4-2-3-5-20(17)34-23(27)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H2,29,30,33)
InChIKeyVYAAKWDFQDFROH-UHFFFAOYSA-N
XLogP6.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.34
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid (CID 162665636) is 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
The InChIKey is VYAAKWDFQDFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F2N2O4/c1-13(22(31)32)15-8-6-14(7-9-15)12-29-24(33)30-16-10-18(25)21(19(26)11-16)17-4-2-3-5-20(17)34-23(27)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid?
2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid has a molecular weight of 509.34 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162665636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).