carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

C31H34FNO7 — CID 71598273

IUPACcarboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCOc1cc(F)cc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)OC(=O)O)c3)C(C)C)cc2)c1
InChIInChI=1S/C31H34FNO7/c1-21(2)33(30(35)24-13-11-23(12-14-24)25-17-26(32)19-28(18-25)38-3)20-22-8-7-9-27(16-22)39-15-6-4-5-10-29(34)40-31(36)37/h7-9,11-14,16-19,21H,4-6,10,15,20H2,1-3H3,(H,36,37)
InChIKeyCEIQIURNSYCPJZ-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.71
Rot. Bonds13

About carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 71598273) has the molecular formula C31H34FNO7 and a molecular weight of 551.61 g/mol. Its IUPAC name is carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Namecarboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID71598273
Molecular FormulaC31H34FNO7
Molecular Weight551.61 g/mol
Exact Mass551.23
IUPAC Namecarboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCOc1cc(F)cc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)OC(=O)O)c3)C(C)C)cc2)c1
InChIInChI=1S/C31H34FNO7/c1-21(2)33(30(35)24-13-11-23(12-14-24)25-17-26(32)19-28(18-25)38-3)20-22-8-7-9-27(16-22)39-15-6-4-5-10-29(34)40-31(36)37/h7-9,11-14,16-19,21H,4-6,10,15,20H2,1-3H3,(H,36,37)
InChIKeyCEIQIURNSYCPJZ-UHFFFAOYSA-N
XLogP6.71
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.71
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'}

Analyze carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate with MolForge

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Related Compounds

carboxy 6-[3-[[propan-2-yl-[4-(3-propan-2-yloxyphenyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 71598395
carboxy 6-[3-[[[4-(3-phenoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 71598431
ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 70696719
carboxy 6-[3-[[[4-(1H-indol-3-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 71597935
6-[3-[[propan-2-yl-(4-thiophen-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70696708
ethyl 6-[3-[[propan-2-yl-[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]methyl]phenoxy]hexanoate
CID 70696720
6-[2-[[(4-methoxybenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 86282642
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
N-benzyl-4-[5-(3-methanehydrazonoylphenoxy)pentoxy]-3-methoxy-N-propan-2-ylbenzamide
CID 67780051
methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
CID 44550617
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482

Frequently Asked Questions

What is the IUPAC name of carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 71598273) is carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is COc1cc(F)cc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)OC(=O)O)c3)C(C)C)cc2)c1.
What is the InChIKey of carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is CEIQIURNSYCPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO7/c1-21(2)33(30(35)24-13-11-23(12-14-24)25-17-26(32)19-28(18-25)38-3)20-22-8-7-9-27(16-22)39-15-6-4-5-10-29(34)40-31(36)37/h7-9,11-14,16-19,21H,4-6,10,15,20H2,1-3H3,(H,36,37).
What are the key properties of carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
carboxy 6-[3-[[[4-(3-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 551.61 g/mol, XLogP of 6.71, 13 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-fluoro-5-methoxyphenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 71598273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).