benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate

C30H30N2O7 — CID 18395952

IUPACbenzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCCOC(=O)COc1ccc(N2C=CN(C(=O)OCc3ccccc3)[C@@H](Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C30H30N2O7/c1-3-37-28(33)21-38-26-15-11-24(12-16-26)31-17-18-32(30(35)39-20-23-7-5-4-6-8-23)27(29(31)34)19-22-9-13-25(36-2)14-10-22/h4-18,27H,3,19-21H2,1-2H3/t27-/m0/s1
InChIKeyHQOQFKCMIOBEMQ-MHZLTWQESA-N
MW530.58 g/mol
LogP4.70
Rot. Bonds10

About benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate

benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate (PubChem CID 18395952) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
PubChem CID18395952
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Namebenzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCCOC(=O)COc1ccc(N2C=CN(C(=O)OCc3ccccc3)[C@@H](Cc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C30H30N2O7/c1-3-37-28(33)21-38-26-15-11-24(12-16-26)31-17-18-32(30(35)39-20-23-7-5-4-6-8-23)27(29(31)34)19-22-9-13-25(36-2)14-10-22/h4-18,27H,3,19-21H2,1-2H3/t27-/m0/s1
InChIKeyHQOQFKCMIOBEMQ-MHZLTWQESA-N
XLogP4.70
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate (CID 18395952) is benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate is CCOC(=O)COc1ccc(N2C=CN(C(=O)OCc3ccccc3)[C@@H](Cc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The InChIKey is HQOQFKCMIOBEMQ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N2O7/c1-3-37-28(33)21-38-26-15-11-24(12-16-26)31-17-18-32(30(35)39-20-23-7-5-4-6-8-23)27(29(31)34)19-22-9-13-25(36-2)14-10-22/h4-18,27H,3,19-21H2,1-2H3/t27-/m0/s1.
What are the key properties of benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(4-methoxyphenyl)methyl]-3-oxo-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 18395952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).