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

C30H32N2O4 — CID 58064515

IUPAC2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C30H32N2O4/c1-20(29(33)34)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(19-25)36-18-17-32(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,19-22H,7-10,17-18H2,1H3,(H,31,35)(H,33,34)
InChIKeyDTPLMXBHQILBDN-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.78
Rot. Bonds5

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

2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid (PubChem CID 58064515) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
PubChem CID58064515
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C30H32N2O4/c1-20(29(33)34)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(19-25)36-18-17-32(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,19-22H,7-10,17-18H2,1H3,(H,31,35)(H,33,34)
InChIKeyDTPLMXBHQILBDN-UHFFFAOYSA-N
XLogP6.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.78
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)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid?
The IUPAC name of 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid (CID 58064515) is 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid is CC(C(=O)O)C1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid?
The InChIKey is DTPLMXBHQILBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-20(29(33)34)21-7-9-22(10-8-21)23-11-13-24(14-12-23)25-15-16-27-28(19-25)36-18-17-32(27)30(35)31-26-5-3-2-4-6-26/h2-6,11-16,19-22H,7-10,17-18H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid?
2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid has a molecular weight of 484.60 g/mol, XLogP of 6.78, 5 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)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 58064515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).