tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate

C44H52N4O7 — CID 21443646

IUPACtetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(OC)(C(=O)c2ccccc2)n2nnc3cc(OCc4ccc(O)cc4)ccc32)c1
InChIInChI=1S/C44H52N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-29-54-42(51)35-21-18-22-36(30-35)45-43(52)44(53-2,41(50)34-19-15-14-16-20-34)48-40-28-27-38(31-39(40)46-47-48)55-32-33-23-25-37(49)26-24-33/h14-16,18-28,30-31,49H,3-13,17,29,32H2,1-2H3,(H,45,52)
InChIKeyVAYZGPNHAUPSTC-UHFFFAOYSA-N
MW748.92 g/mol
LogP9.39
Rot. Bonds23

About tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate

tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate (PubChem CID 21443646) has the molecular formula C44H52N4O7 and a molecular weight of 748.92 g/mol. Its IUPAC name is tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nametetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate
PubChem CID21443646
Molecular FormulaC44H52N4O7
Molecular Weight748.92 g/mol
Exact Mass748.38
IUPAC Nametetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(OC)(C(=O)c2ccccc2)n2nnc3cc(OCc4ccc(O)cc4)ccc32)c1
InChIInChI=1S/C44H52N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-29-54-42(51)35-21-18-22-36(30-35)45-43(52)44(53-2,41(50)34-19-15-14-16-20-34)48-40-28-27-38(31-39(40)46-47-48)55-32-33-23-25-37(49)26-24-33/h14-16,18-28,30-31,49H,3-13,17,29,32H2,1-2H3,(H,45,52)
InChIKeyVAYZGPNHAUPSTC-UHFFFAOYSA-N
XLogP9.39
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.92
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
CID 19845593
hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 21327612
dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 21435720
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl benzoate;hexyl benzoate
CID 22163024
butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
3-(butoxycarbonylamino)benzoic acid
CID 70253445
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate (CID 21443646) is tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate is CCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(OC)(C(=O)c2ccccc2)n2nnc3cc(OCc4ccc(O)cc4)ccc32)c1.
What is the InChIKey of tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate?
The InChIKey is VAYZGPNHAUPSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-29-54-42(51)35-21-18-22-36(30-35)45-43(52)44(53-2,41(50)34-19-15-14-16-20-34)48-40-28-27-38(31-39(40)46-47-48)55-32-33-23-25-37(49)26-24-33/h14-16,18-28,30-31,49H,3-13,17,29,32H2,1-2H3,(H,45,52).
What are the key properties of tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate?
tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate has a molecular weight of 748.92 g/mol, XLogP of 9.39, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[[2-[5-[(4-hydroxyphenyl)methoxy]benzotriazol-1-yl]-2-methoxy-3-oxo-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 21443646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).