1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid

C26H25NO3 — CID 90198519

IUPAC1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESCN1CCOc2cc(-c3ccc(C4C(c5ccccc5)C4(C)C(=O)O)cc3)ccc21
InChIInChI=1S/C26H25NO3/c1-26(25(28)29)23(18-6-4-3-5-7-18)24(26)19-10-8-17(9-11-19)20-12-13-21-22(16-20)30-15-14-27(21)2/h3-13,16,23-24H,14-15H2,1-2H3,(H,28,29)
InChIKeyDZZNFWRJKQHLKQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.15
Rot. Bonds4

About 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid

1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 90198519) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
PubChem CID90198519
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
SMILESCN1CCOc2cc(-c3ccc(C4C(c5ccccc5)C4(C)C(=O)O)cc3)ccc21
InChIInChI=1S/C26H25NO3/c1-26(25(28)29)23(18-6-4-3-5-7-18)24(26)19-10-8-17(9-11-19)20-12-13-21-22(16-20)30-15-14-27(21)2/h3-13,16,23-24H,14-15H2,1-2H3,(H,28,29)
InChIKeyDZZNFWRJKQHLKQ-UHFFFAOYSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid (CID 90198519) is 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid is CN1CCOc2cc(-c3ccc(C4C(c5ccccc5)C4(C)C(=O)O)cc3)ccc21.
What is the InChIKey of 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is DZZNFWRJKQHLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-26(25(28)29)23(18-6-4-3-5-7-18)24(26)19-10-8-17(9-11-19)20-12-13-21-22(16-20)30-15-14-27(21)2/h3-13,16,23-24H,14-15H2,1-2H3,(H,28,29).
What are the key properties of 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid?
1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90198519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).