4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid

C31H32Cl2N2O7 — CID 170017662

IUPAC4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid
SMILESCC(C)(O)CCOc1cc(Cl)c(C(=O)N2COc3c(cccc3-c3ccc(C(=O)O)c(N4CCOCC4)c3)C2)c(Cl)c1
InChIInChI=1S/C31H32Cl2N2O7/c1-31(2,39)8-11-41-21-15-24(32)27(25(33)16-21)29(36)35-17-20-4-3-5-22(28(20)42-18-35)19-6-7-23(30(37)38)26(14-19)34-9-12-40-13-10-34/h3-7,14-16,39H,8-13,17-18H2,1-2H3,(H,37,38)
InChIKeyGNZJIAZIBYJCFZ-UHFFFAOYSA-N
MW615.51 g/mol
LogP5.73
Rot. Bonds8

About 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid

4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid (PubChem CID 170017662) has the molecular formula C31H32Cl2N2O7 and a molecular weight of 615.51 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid
PubChem CID170017662
Molecular FormulaC31H32Cl2N2O7
Molecular Weight615.51 g/mol
Exact Mass614.16
IUPAC Name4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid
SMILESCC(C)(O)CCOc1cc(Cl)c(C(=O)N2COc3c(cccc3-c3ccc(C(=O)O)c(N4CCOCC4)c3)C2)c(Cl)c1
InChIInChI=1S/C31H32Cl2N2O7/c1-31(2,39)8-11-41-21-15-24(32)27(25(33)16-21)29(36)35-17-20-4-3-5-22(28(20)42-18-35)19-6-7-23(30(37)38)26(14-19)34-9-12-40-13-10-34/h3-7,14-16,39H,8-13,17-18H2,1-2H3,(H,37,38)
InChIKeyGNZJIAZIBYJCFZ-UHFFFAOYSA-N
XLogP5.73
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid (CID 170017662) is 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid is CC(C)(O)CCOc1cc(Cl)c(C(=O)N2COc3c(cccc3-c3ccc(C(=O)O)c(N4CCOCC4)c3)C2)c(Cl)c1.
What is the InChIKey of 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid?
The InChIKey is GNZJIAZIBYJCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O7/c1-31(2,39)8-11-41-21-15-24(32)27(25(33)16-21)29(36)35-17-20-4-3-5-22(28(20)42-18-35)19-6-7-23(30(37)38)26(14-19)34-9-12-40-13-10-34/h3-7,14-16,39H,8-13,17-18H2,1-2H3,(H,37,38).
What are the key properties of 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid?
4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid has a molecular weight of 615.51 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-dichloro-4-(3-hydroxy-3-methylbutoxy)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 170017662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).