[4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate

C36H47NO5 — CID 54458182

IUPAC[4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate
SMILESCCCCCNC(=O)CCCCCCCCCCc1c(-c2ccc(OC(C)=O)cc2)ccc2cc(OC(C)=O)ccc12
InChIInChI=1S/C36H47NO5/c1-4-5-14-25-37-36(40)16-13-11-9-7-6-8-10-12-15-35-33(29-17-20-31(21-18-29)41-27(2)38)23-19-30-26-32(42-28(3)39)22-24-34(30)35/h17-24,26H,4-16,25H2,1-3H3,(H,37,40)
InChIKeyWZRMCGRNIPZFCM-UHFFFAOYSA-N
MW573.77 g/mol
LogP8.72
Rot. Bonds18

About [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate

[4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate (PubChem CID 54458182) has the molecular formula C36H47NO5 and a molecular weight of 573.77 g/mol. Its IUPAC name is [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate
PubChem CID54458182
Molecular FormulaC36H47NO5
Molecular Weight573.77 g/mol
Exact Mass573.35
IUPAC Name[4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate
SMILESCCCCCNC(=O)CCCCCCCCCCc1c(-c2ccc(OC(C)=O)cc2)ccc2cc(OC(C)=O)ccc12
InChIInChI=1S/C36H47NO5/c1-4-5-14-25-37-36(40)16-13-11-9-7-6-8-10-12-15-35-33(29-17-20-31(21-18-29)41-27(2)38)23-19-30-26-32(42-28(3)39)22-24-34(30)35/h17-24,26H,4-16,25H2,1-3H3,(H,37,40)
InChIKeyWZRMCGRNIPZFCM-UHFFFAOYSA-N
XLogP8.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-octylnaphthalen-2-yl) acetate
CID 23026286
2-[4-[6-[6-methoxy-2-(4-methoxyphenyl)naphthalen-1-yl]hexyl]phenyl]acetic acid
CID 19830792
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
N-pentylicosanamide
CID 139961886
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate?
The IUPAC name of [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate (CID 54458182) is [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate?
The canonical SMILES for [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate is CCCCCNC(=O)CCCCCCCCCCc1c(-c2ccc(OC(C)=O)cc2)ccc2cc(OC(C)=O)ccc12.
What is the InChIKey of [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate?
The InChIKey is WZRMCGRNIPZFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO5/c1-4-5-14-25-37-36(40)16-13-11-9-7-6-8-10-12-15-35-33(29-17-20-31(21-18-29)41-27(2)38)23-19-30-26-32(42-28(3)39)22-24-34(30)35/h17-24,26H,4-16,25H2,1-3H3,(H,37,40).
What are the key properties of [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate?
[4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate has a molecular weight of 573.77 g/mol, XLogP of 8.72, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-acetyloxy-1-[11-oxo-11-(pentylamino)undecyl]naphthalen-2-yl]phenyl] acetate is sourced from PubChem (CID 54458182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).