7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C18H24ClNO6 — CID 70881768

IUPAC7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCCCOc1cc2c(cc1Cl)N(C(=O)OC(C)(C)C)CC(C(=O)O)O2
InChIInChI=1S/C18H24ClNO6/c1-5-6-7-24-13-9-14-12(8-11(13)19)20(10-15(25-14)16(21)22)17(23)26-18(2,3)4/h8-9,15H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyUQOASGDVBQRFQU-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.11
Rot. Bonds5

About 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 70881768) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID70881768
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCCCOc1cc2c(cc1Cl)N(C(=O)OC(C)(C)C)CC(C(=O)O)O2
InChIInChI=1S/C18H24ClNO6/c1-5-6-7-24-13-9-14-12(8-11(13)19)20(10-15(25-14)16(21)22)17(23)26-18(2,3)4/h8-9,15H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyUQOASGDVBQRFQU-UHFFFAOYSA-N
XLogP4.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 70881768) is 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CCCCOc1cc2c(cc1Cl)N(C(=O)OC(C)(C)C)CC(C(=O)O)O2.
What is the InChIKey of 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is UQOASGDVBQRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-5-6-7-24-13-9-14-12(8-11(13)19)20(10-15(25-14)16(21)22)17(23)26-18(2,3)4/h8-9,15H,5-7,10H2,1-4H3,(H,21,22).
What are the key properties of 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 385.84 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 70881768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).