tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate

C27H26N2O6 — CID 66845777

IUPACtert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate
SMILESCOc1ccc(-c2oc3ccc(NC(=O)OC(C)(C)C)cc3c(=O)c2OCc2ccccc2)cn1
InChIInChI=1S/C27H26N2O6/c1-27(2,3)35-26(31)29-19-11-12-21-20(14-19)23(30)25(33-16-17-8-6-5-7-9-17)24(34-21)18-10-13-22(32-4)28-15-18/h5-15H,16H2,1-4H3,(H,29,31)
InChIKeySEBCIAAWDQNKKB-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate

tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate (PubChem CID 66845777) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate
PubChem CID66845777
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Nametert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate
SMILESCOc1ccc(-c2oc3ccc(NC(=O)OC(C)(C)C)cc3c(=O)c2OCc2ccccc2)cn1
InChIInChI=1S/C27H26N2O6/c1-27(2,3)35-26(31)29-19-11-12-21-20(14-19)23(30)25(33-16-17-8-6-5-7-9-17)24(34-21)18-10-13-22(32-4)28-15-18/h5-15H,16H2,1-4H3,(H,29,31)
InChIKeySEBCIAAWDQNKKB-UHFFFAOYSA-N
XLogP5.79
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2-iminoethylamino)-2-(6-methoxy-3-pyridinyl)-3-phenylmethoxychromen-4-one
CID 87190114
N-[2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-4-oxochromen-6-yl]acetamide
CID 69321477
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
tert-butyl N-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]carbamate
CID 166552767
N-[3-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]acetamide
CID 15512805
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
N-(6-methoxy-3-pyridinyl)-2-phenylmethoxybenzamide
CID 2344191
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
CID 154664763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate (CID 66845777) is tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate is COc1ccc(-c2oc3ccc(NC(=O)OC(C)(C)C)cc3c(=O)c2OCc2ccccc2)cn1.
What is the InChIKey of tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate?
The InChIKey is SEBCIAAWDQNKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-27(2,3)35-26(31)29-19-11-12-21-20(14-19)23(30)25(33-16-17-8-6-5-7-9-17)24(34-21)18-10-13-22(32-4)28-15-18/h5-15H,16H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate?
tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate has a molecular weight of 474.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-methoxy-3-pyridinyl)-4-oxo-3-phenylmethoxychromen-6-yl]carbamate is sourced from PubChem (CID 66845777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).