3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid

C20H23NO3 — CID 82142472

IUPAC3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid
SMILESCCc1ccc2c(c1)N(Cc1cccc(C(=O)O)c1)CC(C)(C)O2
InChIInChI=1S/C20H23NO3/c1-4-14-8-9-18-17(11-14)21(13-20(2,3)24-18)12-15-6-5-7-16(10-15)19(22)23/h5-11H,4,12-13H2,1-3H3,(H,22,23)
InChIKeyYVJPPVFMNFNUPN-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.12
Rot. Bonds4

About 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid

3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid (PubChem CID 82142472) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid
PubChem CID82142472
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid
SMILESCCc1ccc2c(c1)N(Cc1cccc(C(=O)O)c1)CC(C)(C)O2
InChIInChI=1S/C20H23NO3/c1-4-14-8-9-18-17(11-14)21(13-20(2,3)24-18)12-15-6-5-7-16(10-15)19(22)23/h5-11H,4,12-13H2,1-3H3,(H,22,23)
InChIKeyYVJPPVFMNFNUPN-UHFFFAOYSA-N
XLogP4.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The IUPAC name of 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid (CID 82142472) is 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid is CCc1ccc2c(c1)N(Cc1cccc(C(=O)O)c1)CC(C)(C)O2.
What is the InChIKey of 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The InChIKey is YVJPPVFMNFNUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-4-14-8-9-18-17(11-14)21(13-20(2,3)24-18)12-15-6-5-7-16(10-15)19(22)23/h5-11H,4,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid?
3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 82142472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).