6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C30H33NO6 — CID 70688411

IUPAC6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1ccc(OCCCCCC(=O)O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H33NO6/c1-21(2)31(19-22-7-14-26(15-8-22)35-17-5-3-4-6-29(32)33)30(34)24-11-9-23(10-12-24)25-13-16-27-28(18-25)37-20-36-27/h7-16,18,21H,3-6,17,19-20H2,1-2H3,(H,32,33)
InChIKeyJNKFIVXQLNRBJA-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.16
Rot. Bonds12

About 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 70688411) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID70688411
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1ccc(OCCCCCC(=O)O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H33NO6/c1-21(2)31(19-22-7-14-26(15-8-22)35-17-5-3-4-6-29(32)33)30(34)24-11-9-23(10-12-24)25-13-16-27-28(18-25)37-20-36-27/h7-16,18,21H,3-6,17,19-20H2,1-2H3,(H,32,33)
InChIKeyJNKFIVXQLNRBJA-UHFFFAOYSA-N
XLogP6.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 70688411) is 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1ccc(OCCCCCC(=O)O)cc1)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is JNKFIVXQLNRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-21(2)31(19-22-7-14-26(15-8-22)35-17-5-3-4-6-29(32)33)30(34)24-11-9-23(10-12-24)25-13-16-27-28(18-25)37-20-36-27/h7-16,18,21H,3-6,17,19-20H2,1-2H3,(H,32,33).
What are the key properties of 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 503.60 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70688411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).