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

C32H36N2O4 — CID 58064553

IUPAC2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C32H36N2O4/c1-21(2)30-20-34(32(37)33-27-6-4-3-5-7-27)28-17-16-26(19-29(28)38-30)25-14-12-24(13-15-25)23-10-8-22(9-11-23)18-31(35)36/h3-7,12-17,19,21-23,30H,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyNUAITEJJHVVYDA-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.56
Rot. Bonds6

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

2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064553) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064553
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1
InChIInChI=1S/C32H36N2O4/c1-21(2)30-20-34(32(37)33-27-6-4-3-5-7-27)28-17-16-26(19-29(28)38-30)25-14-12-24(13-15-25)23-10-8-22(9-11-23)18-31(35)36/h3-7,12-17,19,21-23,30H,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyNUAITEJJHVVYDA-UHFFFAOYSA-N
XLogP7.56
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 58064553) is 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is CC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)cc2O1.
What is the InChIKey of 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NUAITEJJHVVYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-21(2)30-20-34(32(37)33-27-6-4-3-5-7-27)28-17-16-26(19-29(28)38-30)25-14-12-24(13-15-25)23-10-8-22(9-11-23)18-31(35)36/h3-7,12-17,19,21-23,30H,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).