4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid

C21H15ClN2O4 — CID 174512497

IUPAC4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1
InChIInChI=1S/C21H15ClN2O4/c22-16-4-2-10-23-20(16)24-11-12-28-19-15(3-1-5-17(19)24)18(25)13-6-8-14(9-7-13)21(26)27/h1-10H,11-12H2,(H,26,27)
InChIKeyVZYWDYCJCXLOFZ-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.19
Rot. Bonds4

About 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid

4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid (PubChem CID 174512497) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid
PubChem CID174512497
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1
InChIInChI=1S/C21H15ClN2O4/c22-16-4-2-10-23-20(16)24-11-12-28-19-15(3-1-5-17(19)24)18(25)13-6-8-14(9-7-13)21(26)27/h1-10H,11-12H2,(H,26,27)
InChIKeyVZYWDYCJCXLOFZ-UHFFFAOYSA-N
XLogP4.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid?
The IUPAC name of 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid (CID 174512497) is 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1.
What is the InChIKey of 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid?
The InChIKey is VZYWDYCJCXLOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c22-16-4-2-10-23-20(16)24-11-12-28-19-15(3-1-5-17(19)24)18(25)13-6-8-14(9-7-13)21(26)27/h1-10H,11-12H2,(H,26,27).
What are the key properties of 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid?
4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid has a molecular weight of 394.81 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carbonyl]benzoic acid is sourced from PubChem (CID 174512497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).