tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate

C25H29NO5 — CID 18462157

IUPACtert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCc2ccccc2C1=O)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(30)26(22(28)15-10-17-8-13-20(27)14-9-17)16-19-12-11-18-6-4-5-7-21(18)23(19)29/h4-9,13-14,19,27H,10-12,15-16H2,1-3H3
InChIKeyQBVWDXNHFNUMDD-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate (PubChem CID 18462157) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate
PubChem CID18462157
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCc2ccccc2C1=O)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(30)26(22(28)15-10-17-8-13-20(27)14-9-17)16-19-12-11-18-6-4-5-7-21(18)23(19)29/h4-9,13-14,19,27H,10-12,15-16H2,1-3H3
InChIKeyQBVWDXNHFNUMDD-UHFFFAOYSA-N
XLogP4.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate (CID 18462157) is tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate is CC(C)(C)OC(=O)N(CC1CCc2ccccc2C1=O)C(=O)CCc1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate?
The InChIKey is QBVWDXNHFNUMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)31-24(30)26(22(28)15-10-17-8-13-20(27)14-9-17)16-19-12-11-18-6-4-5-7-21(18)23(19)29/h4-9,13-14,19,27H,10-12,15-16H2,1-3H3.
What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate?
tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-hydroxyphenyl)propanoyl]-N-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl]carbamate is sourced from PubChem (CID 18462157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).