6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate

C47H58N6O6 — CID 136651112

IUPAC6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate
SMILESCC(C)CCCCCOC(=O)CCc1ccc(O)c(-c2cccc3nn(Cn4nc5cccc(-c6cc(CCC(=O)OCCCCCC(C)C)ccc6O)c5n4)nc23)c1
InChIInChI=1S/C47H58N6O6/c1-32(2)13-7-5-9-27-58-44(56)25-21-34-19-23-42(54)38(29-34)36-15-11-17-40-46(36)50-52(48-40)31-53-49-41-18-12-16-37(47(41)51-53)39-30-35(20-24-43(39)55)22-26-45(57)59-28-10-6-8-14-33(3)4/h11-12,15-20,23-24,29-30,32-33,54-55H,5-10,13-14,21-22,25-28,31H2,1-4H3
InChIKeyZUACGGIPZPQHGQ-UHFFFAOYSA-N
MW803.02 g/mol
LogP9.81
Rot. Bonds22

About 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate

6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate (PubChem CID 136651112) has the molecular formula C47H58N6O6 and a molecular weight of 803.02 g/mol. Its IUPAC name is 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate.

Molecular Properties

Compound Name6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate
PubChem CID136651112
Molecular FormulaC47H58N6O6
Molecular Weight803.02 g/mol
Exact Mass802.44
IUPAC Name6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate
SMILESCC(C)CCCCCOC(=O)CCc1ccc(O)c(-c2cccc3nn(Cn4nc5cccc(-c6cc(CCC(=O)OCCCCCC(C)C)ccc6O)c5n4)nc23)c1
InChIInChI=1S/C47H58N6O6/c1-32(2)13-7-5-9-27-58-44(56)25-21-34-19-23-42(54)38(29-34)36-15-11-17-40-46(36)50-52(48-40)31-53-49-41-18-12-16-37(47(41)51-53)39-30-35(20-24-43(39)55)22-26-45(57)59-28-10-6-8-14-33(3)4/h11-12,15-20,23-24,29-30,32-33,54-55H,5-10,13-14,21-22,25-28,31H2,1-4H3
InChIKeyZUACGGIPZPQHGQ-UHFFFAOYSA-N
XLogP9.81
TPSA154.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate
CID 175834862
8-methylnonyl 3-phenylpropanoate
CID 129279386
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
12-methyltridecyl 4-methylpentanoate
CID 175056359
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 9-methyldecanoate
CID 139914480
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate?
The IUPAC name of 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate (CID 136651112) is 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate.
What is the SMILES notation for 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate?
The canonical SMILES for 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate is CC(C)CCCCCOC(=O)CCc1ccc(O)c(-c2cccc3nn(Cn4nc5cccc(-c6cc(CCC(=O)OCCCCCC(C)C)ccc6O)c5n4)nc23)c1.
What is the InChIKey of 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate?
The InChIKey is ZUACGGIPZPQHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N6O6/c1-32(2)13-7-5-9-27-58-44(56)25-21-34-19-23-42(54)38(29-34)36-15-11-17-40-46(36)50-52(48-40)31-53-49-41-18-12-16-37(47(41)51-53)39-30-35(20-24-43(39)55)22-26-45(57)59-28-10-6-8-14-33(3)4/h11-12,15-20,23-24,29-30,32-33,54-55H,5-10,13-14,21-22,25-28,31H2,1-4H3.
What are the key properties of 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate?
6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate has a molecular weight of 803.02 g/mol, XLogP of 9.81, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate is sourced from PubChem (CID 136651112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).