2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

C32H36N2O4 — CID 86277844

IUPAC2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21
InChIInChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22?,24?/m1/s1
InChIKeyPUQLADUSPHHAJY-ZLHNRXBCSA-N
MW512.65 g/mol
LogP7.48
Rot. Bonds6

About 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 86277844) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
PubChem CID86277844
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
SMILESCCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21
InChIInChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22?,24?/m1/s1
InChIKeyPUQLADUSPHHAJY-ZLHNRXBCSA-N
XLogP7.48
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 ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid (CID 86277844) is 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.
What is the InChIKey of 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is PUQLADUSPHHAJY-ZLHNRXBCSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-23-6-4-5-7-28(23)33-32(37)34-20-21(2)38-30-19-27(16-17-29(30)34)26-14-12-25(13-15-26)24-10-8-22(9-11-24)18-31(35)36/h4-7,12-17,19,21-22,24H,3,8-11,18,20H2,1-2H3,(H,33,37)(H,35,36)/t21-,22?,24?/m1/s1.
What are the key properties of 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2R)-4-[(2-ethylphenyl)carbamoyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 86277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).