4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C29H31N3O5 — CID 46927785

IUPAC4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1CCOc2cc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)ccc21
InChIInChI=1S/C29H31N3O5/c1-2-19-5-3-4-6-24(19)31-29(35)32-15-16-36-26-17-21(9-13-25(26)32)22-10-14-27(30-18-22)37-23-11-7-20(8-12-23)28(33)34/h3-6,9-10,13-14,17-18,20,23H,2,7-8,11-12,15-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyWQSOOGAOWFMJEQ-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.76
Rot. Bonds6

About 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 46927785) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID46927785
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCc1ccccc1NC(=O)N1CCOc2cc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)ccc21
InChIInChI=1S/C29H31N3O5/c1-2-19-5-3-4-6-24(19)31-29(35)32-15-16-36-26-17-21(9-13-25(26)32)22-10-14-27(30-18-22)37-23-11-7-20(8-12-23)28(33)34/h3-6,9-10,13-14,17-18,20,23H,2,7-8,11-12,15-16H2,1H3,(H,31,35)(H,33,34)
InChIKeyWQSOOGAOWFMJEQ-UHFFFAOYSA-N
XLogP5.76
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 46927785) is 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCc1ccccc1NC(=O)N1CCOc2cc(-c3ccc(OC4CCC(C(=O)O)CC4)nc3)ccc21.
What is the InChIKey of 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is WQSOOGAOWFMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-2-19-5-3-4-6-24(19)31-29(35)32-15-16-36-26-17-21(9-13-25(26)32)22-10-14-27(30-18-22)37-23-11-7-20(8-12-23)28(33)34/h3-6,9-10,13-14,17-18,20,23H,2,7-8,11-12,15-16H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[(2-ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46927785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).