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

C25H22Cl2F2N2O4 — CID 138583980

IUPAC4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H22Cl2F2N2O4/c26-19-12-17(13-20(27)23(19)18-5-1-2-6-21(18)35-24(28)29)31-25(34)30-14-16-10-8-15(9-11-16)4-3-7-22(32)33/h1-2,5-6,8-13,24H,3-4,7,14H2,(H,32,33)(H2,30,31,34)
InChIKeyBBDHCHJEGYTMES-UHFFFAOYSA-N
MW523.36 g/mol
LogP6.99
Rot. Bonds10

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

4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid (PubChem CID 138583980) has the molecular formula C25H22Cl2F2N2O4 and a molecular weight of 523.36 g/mol. Its IUPAC name is 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
PubChem CID138583980
Molecular FormulaC25H22Cl2F2N2O4
Molecular Weight523.36 g/mol
Exact Mass522.09
IUPAC Name4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H22Cl2F2N2O4/c26-19-12-17(13-20(27)23(19)18-5-1-2-6-21(18)35-24(28)29)31-25(34)30-14-16-10-8-15(9-11-16)4-3-7-22(32)33/h1-2,5-6,8-13,24H,3-4,7,14H2,(H,32,33)(H2,30,31,34)
InChIKeyBBDHCHJEGYTMES-UHFFFAOYSA-N
XLogP6.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid (CID 138583980) is 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid is O=C(O)CCCc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)F)c(Cl)c2)cc1.
What is the InChIKey of 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
The InChIKey is BBDHCHJEGYTMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O4/c26-19-12-17(13-20(27)23(19)18-5-1-2-6-21(18)35-24(28)29)31-25(34)30-14-16-10-8-15(9-11-16)4-3-7-22(32)33/h1-2,5-6,8-13,24H,3-4,7,14H2,(H,32,33)(H2,30,31,34).
What are the key properties of 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid?
4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid has a molecular weight of 523.36 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[3,5-dichloro-4-[2-(difluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid is sourced from PubChem (CID 138583980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).