3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C30H34ClNO4 — CID 23016744

IUPAC3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(Cl)cc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H34ClNO4/c1-19(2)13-28(24-15-20(3)14-21(4)16-24)32-30(35)27-17-22(5-6-23(27)7-12-29(33)34)18-36-26-10-8-25(31)9-11-26/h5-6,8-11,14-17,19,28H,7,12-13,18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyGDNZFYOGEPYRIK-UHFFFAOYSA-N
MW508.06 g/mol
LogP7.07
Rot. Bonds11

About 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23016744) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23016744
Molecular FormulaC30H34ClNO4
Molecular Weight508.06 g/mol
Exact Mass507.22
IUPAC Name3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(Cl)cc3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H34ClNO4/c1-19(2)13-28(24-15-20(3)14-21(4)16-24)32-30(35)27-17-22(5-6-23(27)7-12-29(33)34)18-36-26-10-8-25(31)9-11-26/h5-6,8-11,14-17,19,28H,7,12-13,18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyGDNZFYOGEPYRIK-UHFFFAOYSA-N
XLogP7.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23016744) is 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(Cl)cc3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is GDNZFYOGEPYRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-19(2)13-28(24-15-20(3)14-21(4)16-24)32-30(35)27-17-22(5-6-23(27)7-12-29(33)34)18-36-26-10-8-25(31)9-11-26/h5-6,8-11,14-17,19,28H,7,12-13,18H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 508.06 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23016744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).