5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide

C46H60N2O7 — CID 22962188

IUPAC5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide
SMILESC=C(OO)Oc1ccc(CN(C(C)=O)c2cccc3c(O)c(C(=O)Nc4ccccc4OCCCCCCCCCCCCCCCCCC)ccc23)cc1
InChIInChI=1S/C46H60N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-53-44-26-20-19-24-42(44)47-46(51)41-32-31-39-40(45(41)50)23-22-25-43(39)48(35(2)49)34-37-27-29-38(30-28-37)54-36(3)55-52/h19-20,22-32,50,52H,3-18,21,33-34H2,1-2H3,(H,47,51)
InChIKeyRATDMCILCDBXBH-UHFFFAOYSA-N
MW752.99 g/mol
LogP12.33
Rot. Bonds26

About 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide

5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide (PubChem CID 22962188) has the molecular formula C46H60N2O7 and a molecular weight of 752.99 g/mol. Its IUPAC name is 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide
PubChem CID22962188
Molecular FormulaC46H60N2O7
Molecular Weight752.99 g/mol
Exact Mass752.44
IUPAC Name5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide
SMILESC=C(OO)Oc1ccc(CN(C(C)=O)c2cccc3c(O)c(C(=O)Nc4ccccc4OCCCCCCCCCCCCCCCCCC)ccc23)cc1
InChIInChI=1S/C46H60N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-53-44-26-20-19-24-42(44)47-46(51)41-32-31-39-40(45(41)50)23-22-25-43(39)48(35(2)49)34-37-27-29-38(30-28-37)54-36(3)55-52/h19-20,22-32,50,52H,3-18,21,33-34H2,1-2H3,(H,47,51)
InChIKeyRATDMCILCDBXBH-UHFFFAOYSA-N
XLogP12.33
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 512.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(diethylamino)phenyl] [4-[[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]-tetradecylcarbamoyl]oxyphenyl]methyl carbonate
CID 20818399
N-dodecyl-N-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]benzotriazole-2-carboxamide
CID 20732959
5-[acetyl(tetradecyl)amino]-1-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 22962195
3-[[4-[hexadecyl-[5-hydroxy-6-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]carbamoyl]oxyphenyl]methoxycarbonylsulfanyl]propanoic acid
CID 20818377
4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947457
3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 20625908
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
N-(2-butoxyphenyl)-2,4-diethoxybenzamide
CID 17087110
4-[2-[acetyl(methyl)amino]-4-methylphenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947450
5-[acetyl(ethyl)amino]-1-hydroxy-N-methylnaphthalene-2-carboxamide
CID 59929408
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide (CID 22962188) is 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide is C=C(OO)Oc1ccc(CN(C(C)=O)c2cccc3c(O)c(C(=O)Nc4ccccc4OCCCCCCCCCCCCCCCCCC)ccc23)cc1.
What is the InChIKey of 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is RATDMCILCDBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-53-44-26-20-19-24-42(44)47-46(51)41-32-31-39-40(45(41)50)23-22-25-43(39)48(35(2)49)34-37-27-29-38(30-28-37)54-36(3)55-52/h19-20,22-32,50,52H,3-18,21,33-34H2,1-2H3,(H,47,51).
What are the key properties of 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide?
5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 752.99 g/mol, XLogP of 12.33, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl-[[4-(1-hydroperoxyethenoxy)phenyl]methyl]amino]-1-hydroxy-N-(2-octadecoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 22962188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).