ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C31H35N3O4 — CID 90865872

IUPACethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2ccccc2C(=O)N(CC)c2ccccc2)CC1CC
InChIInChI=1S/C31H35N3O4/c1-6-23-20-33(27-18-21(4)22(5)19-28(27)34(23)31(37)38-8-3)30(36)26-17-13-12-16-25(26)29(35)32(7-2)24-14-10-9-11-15-24/h9-19,23H,6-8,20H2,1-5H3
InChIKeyLWULDAWPWXZLQN-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.37
Rot. Bonds6

About ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 90865872) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID90865872
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Nameethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2ccccc2C(=O)N(CC)c2ccccc2)CC1CC
InChIInChI=1S/C31H35N3O4/c1-6-23-20-33(27-18-21(4)22(5)19-28(27)34(23)31(37)38-8-3)30(36)26-17-13-12-16-25(26)29(35)32(7-2)24-14-10-9-11-15-24/h9-19,23H,6-8,20H2,1-5H3
InChIKeyLWULDAWPWXZLQN-UHFFFAOYSA-N
XLogP6.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 90865872) is ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2ccccc2C(=O)N(CC)c2ccccc2)CC1CC.
What is the InChIKey of ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is LWULDAWPWXZLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-6-23-20-33(27-18-21(4)22(5)19-28(27)34(23)31(37)38-8-3)30(36)26-17-13-12-16-25(26)29(35)32(7-2)24-14-10-9-11-15-24/h9-19,23H,6-8,20H2,1-5H3.
What are the key properties of ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-[2-[ethyl(phenyl)carbamoyl]benzoyl]-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 90865872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).