butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid

C31H37F3N2O10 — CID 157126908

IUPACbutyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)CCC(=O)c2ccc(OCC(=O)OCCCC)c(OCC(=O)OCCCC)c2)cc1
InChIInChI=1S/C29H36N2O8.C2HF3O2/c1-3-5-15-36-27(34)18-38-25-14-11-22(17-26(25)39-19-28(35)37-16-6-4-2)24(33)13-12-23(32)20-7-9-21(10-8-20)29(30)31;3-2(4,5)1(6)7/h7-11,14,17H,3-6,12-13,15-16,18-19H2,1-2H3,(H3,30,31);(H,6,7)
InChIKeyAIPNMFZRORLHOX-UHFFFAOYSA-N
MW654.64 g/mol
LogP4.89
Rot. Bonds18

About butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid

butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid (PubChem CID 157126908) has the molecular formula C31H37F3N2O10 and a molecular weight of 654.64 g/mol. Its IUPAC name is butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebutyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
PubChem CID157126908
Molecular FormulaC31H37F3N2O10
Molecular Weight654.64 g/mol
Exact Mass654.24
IUPAC Namebutyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)CCC(=O)c2ccc(OCC(=O)OCCCC)c(OCC(=O)OCCCC)c2)cc1
InChIInChI=1S/C29H36N2O8.C2HF3O2/c1-3-5-15-36-27(34)18-38-25-14-11-22(17-26(25)39-19-28(35)37-16-6-4-2)24(33)13-12-23(32)20-7-9-21(10-8-20)29(30)31;3-2(4,5)1(6)7/h7-11,14,17H,3-6,12-13,15-16,18-19H2,1-2H3,(H3,30,31);(H,6,7)
InChIKeyAIPNMFZRORLHOX-UHFFFAOYSA-N
XLogP4.89
TPSA192.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.64
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate
CID 15435568
4-hexanoylbenzenecarboximidamide
CID 57228852
4-butoxybenzenecarboximidamide
CID 3015454
ethyl 2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-methylbutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 86754677
4-octoxybenzenecarboximidamide
CID 3302492
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid (CID 157126908) is butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(C(=O)CCC(=O)c2ccc(OCC(=O)OCCCC)c(OCC(=O)OCCCC)c2)cc1.
What is the InChIKey of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is AIPNMFZRORLHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O8.C2HF3O2/c1-3-5-15-36-27(34)18-38-25-14-11-22(17-26(25)39-19-28(35)37-16-6-4-2)24(33)13-12-23(32)20-7-9-21(10-8-20)29(30)31;3-2(4,5)1(6)7/h7-11,14,17H,3-6,12-13,15-16,18-19H2,1-2H3,(H3,30,31);(H,6,7).
What are the key properties of butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid?
butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 654.64 g/mol, XLogP of 4.89, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157126908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).