[3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate

C27H33NO4 — CID 57471684

IUPAC[3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate
SMILESCOc1ccc2cc(-c3cc(OC(=O)NC(C)(C)C)cc(C(C)(C)C)c3OC)ccc2c1
InChIInChI=1S/C27H33NO4/c1-26(2,3)23-16-21(32-25(29)28-27(4,5)6)15-22(24(23)31-8)19-10-9-18-14-20(30-7)12-11-17(18)13-19/h9-16H,1-8H3,(H,28,29)
InChIKeyDDBIAQNJEFYQFR-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.71
Rot. Bonds4

About [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate

[3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate (PubChem CID 57471684) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate
PubChem CID57471684
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name[3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate
SMILESCOc1ccc2cc(-c3cc(OC(=O)NC(C)(C)C)cc(C(C)(C)C)c3OC)ccc2c1
InChIInChI=1S/C27H33NO4/c1-26(2,3)23-16-21(32-25(29)28-27(4,5)6)15-22(24(23)31-8)19-10-9-18-14-20(30-7)12-11-17(18)13-19/h9-16H,1-8H3,(H,28,29)
InChIKeyDDBIAQNJEFYQFR-UHFFFAOYSA-N
XLogP6.71
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate (CID 57471684) is [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate is COc1ccc2cc(-c3cc(OC(=O)NC(C)(C)C)cc(C(C)(C)C)c3OC)ccc2c1.
What is the InChIKey of [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate?
The InChIKey is DDBIAQNJEFYQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-26(2,3)23-16-21(32-25(29)28-27(4,5)6)15-22(24(23)31-8)19-10-9-18-14-20(30-7)12-11-17(18)13-19/h9-16H,1-8H3,(H,28,29).
What are the key properties of [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate?
[3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate has a molecular weight of 435.56 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 57471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).