6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

C31H35NO4 — CID 121270626

IUPAC6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3c(C)cccc3C)cc2)CC1
InChIInChI=1S/C31H35NO4/c1-22-9-8-10-23(2)30(22)24-14-16-25(17-15-24)31(35)32(27-18-19-27)21-26-11-5-6-12-28(26)36-20-7-3-4-13-29(33)34/h5-6,8-12,14-17,27H,3-4,7,13,18-21H2,1-2H3,(H,33,34)/i27D
InChIKeyWBYSHJOGBBLGSM-BPVCDHNKSA-N
MW486.63 g/mol
LogP6.80
Rot. Bonds12

About 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270626) has the molecular formula C31H35NO4 and a molecular weight of 486.63 g/mol. Its IUPAC name is 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID121270626
Molecular FormulaC31H35NO4
Molecular Weight486.63 g/mol
Exact Mass486.26
IUPAC Name6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3c(C)cccc3C)cc2)CC1
InChIInChI=1S/C31H35NO4/c1-22-9-8-10-23(2)30(22)24-14-16-25(17-15-24)31(35)32(27-18-19-27)21-26-11-5-6-12-28(26)36-20-7-3-4-13-29(33)34/h5-6,8-12,14-17,27H,3-4,7,13,18-21H2,1-2H3,(H,33,34)/i27D
InChIKeyWBYSHJOGBBLGSM-BPVCDHNKSA-N
XLogP6.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 121270626) is 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C1(N(Cc2ccccc2OCCCCCC(=O)O)C(=O)c2ccc(-c3c(C)cccc3C)cc2)CC1.
What is the InChIKey of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is WBYSHJOGBBLGSM-BPVCDHNKSA-N. The full InChI is InChI=1S/C31H35NO4/c1-22-9-8-10-23(2)30(22)24-14-16-25(17-15-24)31(35)32(27-18-19-27)21-26-11-5-6-12-28(26)36-20-7-3-4-13-29(33)34/h5-6,8-12,14-17,27H,3-4,7,13,18-21H2,1-2H3,(H,33,34)/i27D.
What are the key properties of 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 486.63 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1-deuteriocyclopropyl)-[4-(2,6-dimethylphenyl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).