4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid

C29H28ClN3O6 — CID 57488914

IUPAC4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
SMILESCN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H28ClN3O6/c1-31(27(34)18-33-24-16-23(30)10-11-26(24)39-29(33)37)25(17-32-12-14-38-15-13-32)21-6-2-19(3-7-21)20-4-8-22(9-5-20)28(35)36/h2-11,16,25H,12-15,17-18H2,1H3,(H,35,36)
InChIKeyOSBMNMQVWYYVNA-UHFFFAOYSA-N
MW550.01 g/mol
LogP4.14
Rot. Bonds8

About 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid

4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid (PubChem CID 57488914) has the molecular formula C29H28ClN3O6 and a molecular weight of 550.01 g/mol. Its IUPAC name is 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
PubChem CID57488914
Molecular FormulaC29H28ClN3O6
Molecular Weight550.01 g/mol
Exact Mass549.17
IUPAC Name4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
SMILESCN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H28ClN3O6/c1-31(27(34)18-33-24-16-23(30)10-11-26(24)39-29(33)37)25(17-32-12-14-38-15-13-32)21-6-2-19(3-7-21)20-4-8-22(9-5-20)28(35)36/h2-11,16,25H,12-15,17-18H2,1H3,(H,35,36)
InChIKeyOSBMNMQVWYYVNA-UHFFFAOYSA-N
XLogP4.14
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46941288
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488834
2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488842
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
CID 57488918
2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46941027
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46940931
2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 57488924
2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46847713
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57488840
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide
CID 59809684
N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57489027
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-2-morpholin-4-ylethyl]acetamide
CID 57489026

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid (CID 57488914) is 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid is CN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid?
The InChIKey is OSBMNMQVWYYVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O6/c1-31(27(34)18-33-24-16-23(30)10-11-26(24)39-29(33)37)25(17-32-12-14-38-15-13-32)21-6-2-19(3-7-21)20-4-8-22(9-5-20)28(35)36/h2-11,16,25H,12-15,17-18H2,1H3,(H,35,36).
What are the key properties of 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid?
4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid has a molecular weight of 550.01 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid is sourced from PubChem (CID 57488914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).