2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C31H34N2O4 — CID 58064531

IUPAC2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C31H34N2O4/c1-2-27-20-33(31(36)32-26-6-4-3-5-7-26)28-17-16-25(19-29(28)37-27)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-30(34)35/h3-7,12-17,19,21-22,27H,2,8-11,18,20H2,1H3,(H,32,36)(H,34,35)
InChIKeyCKVMEIJEGPQYJI-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.31
Rot. Bonds6

About 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064531) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064531
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C31H34N2O4/c1-2-27-20-33(31(36)32-26-6-4-3-5-7-26)28-17-16-25(19-29(28)37-27)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-30(34)35/h3-7,12-17,19,21-22,27H,2,8-11,18,20H2,1H3,(H,32,36)(H,34,35)
InChIKeyCKVMEIJEGPQYJI-UHFFFAOYSA-N
XLogP7.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064531) is 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1.
What is the InChIKey of 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is CKVMEIJEGPQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-2-27-20-33(31(36)32-26-6-4-3-5-7-26)28-17-16-25(19-29(28)37-27)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-30(34)35/h3-7,12-17,19,21-22,27H,2,8-11,18,20H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 498.62 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).