2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate

C28H35N5O6 — CID 163479471

IUPAC2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
SMILESC=CC(=O)OCCNC(=O)N(CCCC)CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C28H35N5O6/c1-4-6-15-32(28(37)29-14-17-38-26(35)5-2)19-20(3)27(36)39-16-13-21-11-12-25(34)24(18-21)33-30-22-9-7-8-10-23(22)31-33/h5,7-12,18,20,34H,2,4,6,13-17,19H2,1,3H3,(H,29,37)
InChIKeyCDGVYVNVLKBALC-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.39
Rot. Bonds14

About 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate (PubChem CID 163479471) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
PubChem CID163479471
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate
SMILESC=CC(=O)OCCNC(=O)N(CCCC)CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C28H35N5O6/c1-4-6-15-32(28(37)29-14-17-38-26(35)5-2)19-20(3)27(36)39-16-13-21-11-12-25(34)24(18-21)33-30-22-9-7-8-10-23(22)31-33/h5,7-12,18,20,34H,2,4,6,13-17,19H2,1,3H3,(H,29,37)
InChIKeyCDGVYVNVLKBALC-UHFFFAOYSA-N
XLogP3.39
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propyl but-2-enoate
CID 57163984
4-[[3-(benzotriazol-2-yl)-4-hydroxybenzoyl]amino]butyl prop-2-enoate
CID 171768604
3-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl prop-2-enoate
CID 22034026
methyl (2S)-6-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]-2-(2-methylprop-2-enoylamino)hexanoate
CID 162770528
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methyl-3-[3,4,5-trihydroxy-6-(3-methylbuta-1,3-dien-2-yloxymethyl)oxan-2-yl]sulfanylpropanoate
CID 162770499
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
methyl (2S)-6-amino-2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoyl-(2-methylprop-2-enoyl)amino]hexanoate
CID 162770526
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2-[3-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]propanoylamino]ethyl-trimethylazanium
CID 20588914
2-(2-hydroxybenzotriazol-5-yl)ethyl prop-2-enoate
CID 19078866
1-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]heptane-3,4-dione
CID 123886929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate?
The IUPAC name of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate (CID 163479471) is 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate.
What is the SMILES notation for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate?
The canonical SMILES for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate is C=CC(=O)OCCNC(=O)N(CCCC)CC(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate?
The InChIKey is CDGVYVNVLKBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-4-6-15-32(28(37)29-14-17-38-26(35)5-2)19-20(3)27(36)39-16-13-21-11-12-25(34)24(18-21)33-30-22-9-7-8-10-23(22)31-33/h5,7-12,18,20,34H,2,4,6,13-17,19H2,1,3H3,(H,29,37).
What are the key properties of 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate?
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate has a molecular weight of 537.62 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 3-[butyl(2-prop-2-enoyloxyethylcarbamoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 163479471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).