4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid

C26H23ClN2O6 — CID 118738071

IUPAC4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H23ClN2O6/c1-26(2)20-10-6-16(23(30)28-19-8-4-15(5-9-19)24(31)32)13-21(20)29(25(33)35-26)14-17-12-18(27)7-11-22(17)34-3/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyDBFNFKPMQGYVTI-UHFFFAOYSA-N
MW494.93 g/mol
LogP5.69
Rot. Bonds6

About 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid

4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid (PubChem CID 118738071) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
PubChem CID118738071
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C26H23ClN2O6/c1-26(2)20-10-6-16(23(30)28-19-8-4-15(5-9-19)24(31)32)13-21(20)29(25(33)35-26)14-17-12-18(27)7-11-22(17)34-3/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyDBFNFKPMQGYVTI-UHFFFAOYSA-N
XLogP5.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.93
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid (CID 118738071) is 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1CN1C(=O)OC(C)(C)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
The InChIKey is DBFNFKPMQGYVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-26(2)20-10-6-16(23(30)28-19-8-4-15(5-9-19)24(31)32)13-21(20)29(25(33)35-26)14-17-12-18(27)7-11-22(17)34-3/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid has a molecular weight of 494.93 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(5-chloro-2-methoxyphenyl)methyl]-4,4-dimethyl-2-oxo-3,1-benzoxazine-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118738071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).