carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

C36H37NO7 — CID 71598431

IUPACcarboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)OC(=O)O)c1)C(=O)c1ccc(-c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C36H37NO7/c1-26(2)37(25-27-11-9-15-32(23-27)42-22-8-4-7-17-34(38)44-36(40)41)35(39)29-20-18-28(19-21-29)30-12-10-16-33(24-30)43-31-13-5-3-6-14-31/h3,5-6,9-16,18-21,23-24,26H,4,7-8,17,22,25H2,1-2H3,(H,40,41)
InChIKeyQLIWAXCVJLKVRB-UHFFFAOYSA-N
MW595.69 g/mol
LogP8.36
Rot. Bonds14

About carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 71598431) has the molecular formula C36H37NO7 and a molecular weight of 595.69 g/mol. Its IUPAC name is carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Namecarboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID71598431
Molecular FormulaC36H37NO7
Molecular Weight595.69 g/mol
Exact Mass595.26
IUPAC Namecarboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)OC(=O)O)c1)C(=O)c1ccc(-c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C36H37NO7/c1-26(2)37(25-27-11-9-15-32(23-27)42-22-8-4-7-17-34(38)44-36(40)41)35(39)29-20-18-28(19-21-29)30-12-10-16-33(24-30)43-31-13-5-3-6-14-31/h3,5-6,9-16,18-21,23-24,26H,4,7-8,17,22,25H2,1-2H3,(H,40,41)
InChIKeyQLIWAXCVJLKVRB-UHFFFAOYSA-N
XLogP8.36
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 71598431) is carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CC(C)N(Cc1cccc(OCCCCCC(=O)OC(=O)O)c1)C(=O)c1ccc(-c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is QLIWAXCVJLKVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO7/c1-26(2)37(25-27-11-9-15-32(23-27)42-22-8-4-7-17-34(38)44-36(40)41)35(39)29-20-18-28(19-21-29)30-12-10-16-33(24-30)43-31-13-5-3-6-14-31/h3,5-6,9-16,18-21,23-24,26H,4,7-8,17,22,25H2,1-2H3,(H,40,41).
What are the key properties of carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 595.69 g/mol, XLogP of 8.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 71598431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).