[1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate

C29H29NO4 — CID 10366759

IUPAC[1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate
SMILESCCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIInChI=1S/C29H29NO4/c1-3-5-19-30-29(32)34-25-18-16-21-12-7-9-14-23(21)28(25)27-22-13-8-6-11-20(22)15-17-24(27)33-26(31)10-4-2/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,30,32)
InChIKeyIACZHXNOMCVUJH-UHFFFAOYSA-N
MW455.55 g/mol
LogP7.25
Rot. Bonds8

About [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate

[1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate (PubChem CID 10366759) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate.

Molecular Properties

Compound Name[1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate
PubChem CID10366759
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name[1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate
SMILESCCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12
InChIInChI=1S/C29H29NO4/c1-3-5-19-30-29(32)34-25-18-16-21-12-7-9-14-23(21)28(25)27-22-13-8-6-11-20(22)15-17-24(27)33-26(31)10-4-2/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,30,32)
InChIKeyIACZHXNOMCVUJH-UHFFFAOYSA-N
XLogP7.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate?
The IUPAC name of [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate (CID 10366759) is [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate.
What is the SMILES notation for [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate?
The canonical SMILES for [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate is CCCCNC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CCC)ccc2ccccc12.
What is the InChIKey of [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate?
The InChIKey is IACZHXNOMCVUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-3-5-19-30-29(32)34-25-18-16-21-12-7-9-14-23(21)28(25)27-22-13-8-6-11-20(22)15-17-24(27)33-26(31)10-4-2/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,30,32).
What are the key properties of [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate?
[1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate has a molecular weight of 455.55 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(butylcarbamoyloxy)naphthalen-1-yl]naphthalen-2-yl] butanoate is sourced from PubChem (CID 10366759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).