4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide

C41H54N2O4 — CID 43834944

IUPAC4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cc(Oc3ccc(N)cc3)c3ccccc3c2O)cc1
InChIInChI=1S/C41H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-46-34-28-24-33(25-29-34)43-41(45)38-31-39(47-35-26-22-32(42)23-27-35)36-20-17-18-21-37(36)40(38)44/h17-18,20-29,31,44H,2-16,19,30,42H2,1H3,(H,43,45)
InChIKeyDQWZYDVPCODEDA-UHFFFAOYSA-N
MW638.89 g/mol
LogP11.81
Rot. Bonds22

About 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide

4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide (PubChem CID 43834944) has the molecular formula C41H54N2O4 and a molecular weight of 638.89 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
PubChem CID43834944
Molecular FormulaC41H54N2O4
Molecular Weight638.89 g/mol
Exact Mass638.41
IUPAC Name4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cc(Oc3ccc(N)cc3)c3ccccc3c2O)cc1
InChIInChI=1S/C41H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-46-34-28-24-33(25-29-34)43-41(45)38-31-39(47-35-26-22-32(42)23-27-35)36-20-17-18-21-37(36)40(38)44/h17-18,20-29,31,44H,2-16,19,30,42H2,1H3,(H,43,45)
InChIKeyDQWZYDVPCODEDA-UHFFFAOYSA-N
XLogP11.81
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
4-hexoxy-1-methyl-N-phenylnaphthalene-2-carboxamide
CID 71169812
2,4-diethoxy-N-(4-hexoxyphenyl)benzamide
CID 17340669
2,4-diethoxy-N-(4-heptoxyphenyl)benzamide
CID 17340675
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
N-(4-hexoxyphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130457
4-amino-N-(4-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 143927256

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide?
The IUPAC name of 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide (CID 43834944) is 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide?
The canonical SMILES for 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide is CCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cc(Oc3ccc(N)cc3)c3ccccc3c2O)cc1.
What is the InChIKey of 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide?
The InChIKey is DQWZYDVPCODEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30-46-34-28-24-33(25-29-34)43-41(45)38-31-39(47-35-26-22-32(42)23-27-35)36-20-17-18-21-37(36)40(38)44/h17-18,20-29,31,44H,2-16,19,30,42H2,1H3,(H,43,45).
What are the key properties of 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide?
4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide has a molecular weight of 638.89 g/mol, XLogP of 11.81, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 43834944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).