6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C33H35NO4 — CID 70686307

IUPAC6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C33H35NO4/c1-24(2)34(23-25-10-8-13-29(22-25)38-21-7-3-4-16-32(35)36)33(37)28-19-17-27(18-20-28)31-15-9-12-26-11-5-6-14-30(26)31/h5-6,8-15,17-20,22,24H,3-4,7,16,21,23H2,1-2H3,(H,35,36)
InChIKeyHKPWBKFHHQJTTC-UHFFFAOYSA-N
MW509.65 g/mol
LogP7.58
Rot. Bonds12

About 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 70686307) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID70686307
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C33H35NO4/c1-24(2)34(23-25-10-8-13-29(22-25)38-21-7-3-4-16-32(35)36)33(37)28-19-17-27(18-20-28)31-15-9-12-26-11-5-6-14-30(26)31/h5-6,8-15,17-20,22,24H,3-4,7,16,21,23H2,1-2H3,(H,35,36)
InChIKeyHKPWBKFHHQJTTC-UHFFFAOYSA-N
XLogP7.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 57.58
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-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 70686307) is 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is HKPWBKFHHQJTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-24(2)34(23-25-10-8-13-29(22-25)38-21-7-3-4-16-32(35)36)33(37)28-19-17-27(18-20-28)31-15-9-12-26-11-5-6-14-30(26)31/h5-6,8-15,17-20,22,24H,3-4,7,16,21,23H2,1-2H3,(H,35,36).
What are the key properties of 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 509.65 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(4-naphthalen-1-ylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70686307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).