6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C31H35NO5 — CID 70694667

IUPAC6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(=O)c1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1
InChIInChI=1S/C31H35NO5/c1-22(2)32(21-24-9-7-12-29(19-24)37-18-6-4-5-13-30(34)35)31(36)26-16-14-25(15-17-26)28-11-8-10-27(20-28)23(3)33/h7-12,14-17,19-20,22H,4-6,13,18,21H2,1-3H3,(H,34,35)
InChIKeyACYVSKZNPUEBLQ-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.63
Rot. Bonds13

About 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 70694667) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID70694667
Molecular FormulaC31H35NO5
Molecular Weight501.62 g/mol
Exact Mass501.25
IUPAC Name6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(=O)c1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1
InChIInChI=1S/C31H35NO5/c1-22(2)32(21-24-9-7-12-29(19-24)37-18-6-4-5-13-30(34)35)31(36)26-16-14-25(15-17-26)28-11-8-10-27(20-28)23(3)33/h7-12,14-17,19-20,22H,4-6,13,18,21H2,1-3H3,(H,34,35)
InChIKeyACYVSKZNPUEBLQ-UHFFFAOYSA-N
XLogP6.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 70694667) is 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is CC(=O)c1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1.
What is the InChIKey of 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is ACYVSKZNPUEBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-22(2)32(21-24-9-7-12-29(19-24)37-18-6-4-5-13-30(34)35)31(36)26-16-14-25(15-17-26)28-11-8-10-27(20-28)23(3)33/h7-12,14-17,19-20,22H,4-6,13,18,21H2,1-3H3,(H,34,35).
What are the key properties of 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 501.62 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[4-(3-acetylphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).