hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate

C44H73NO5 — CID 59109670

IUPAChexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(OC(=O)OCCCCCCCCCCCCCCCC)c2ccccc2c1O
InChIInChI=1S/C44H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-45-43(47)40-37-41(38-33-29-30-34-39(38)42(40)46)50-44(48)49-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,37,46H,3-28,31-32,35-36H2,1-2H3,(H,45,47)
InChIKeyYXHGYGTVTIWYPS-UHFFFAOYSA-N
MW696.07 g/mol
LogP13.75
Rot. Bonds32

About hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate

hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate (PubChem CID 59109670) has the molecular formula C44H73NO5 and a molecular weight of 696.07 g/mol. Its IUPAC name is hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate.

Molecular Properties

Compound Namehexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
PubChem CID59109670
Molecular FormulaC44H73NO5
Molecular Weight696.07 g/mol
Exact Mass695.55
IUPAC Namehexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(OC(=O)OCCCCCCCCCCCCCCCC)c2ccccc2c1O
InChIInChI=1S/C44H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-45-43(47)40-37-41(38-33-29-30-34-39(38)42(40)46)50-44(48)49-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,37,46H,3-28,31-32,35-36H2,1-2H3,(H,45,47)
InChIKeyYXHGYGTVTIWYPS-UHFFFAOYSA-N
XLogP13.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.07
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
CID 59079335
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167
4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
CID 20565542
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
CID 43834944
chrysen-1-yl hexyl carbonate
CID 175200150
naphthalen-1-yl pentyl carbonate
CID 175011067
2-amino-N-dodecylbenzamide
CID 54099396

Frequently Asked Questions

What is the IUPAC name of hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate?
The IUPAC name of hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate (CID 59109670) is hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate.
What is the SMILES notation for hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate?
The canonical SMILES for hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate is CCCCCCCCCCCCCCCCNC(=O)c1cc(OC(=O)OCCCCCCCCCCCCCCCC)c2ccccc2c1O.
What is the InChIKey of hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate?
The InChIKey is YXHGYGTVTIWYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-45-43(47)40-37-41(38-33-29-30-34-39(38)42(40)46)50-44(48)49-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33-34,37,46H,3-28,31-32,35-36H2,1-2H3,(H,45,47).
What are the key properties of hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate?
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate has a molecular weight of 696.07 g/mol, XLogP of 13.75, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate is sourced from PubChem (CID 59109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).