methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C17H13Cl2NO5 — CID 11596077

IUPACmethyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C17H13Cl2NO5/c1-24-17(23)9-2-3-14-13(8-9)20(4-5-25-14)16(22)10-6-11(18)15(21)12(19)7-10/h2-3,6-8,21H,4-5H2,1H3
InChIKeyUBWQJCZPPDKUKK-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.52
Rot. Bonds2

About methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate

methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 11596077) has the molecular formula C17H13Cl2NO5 and a molecular weight of 382.20 g/mol. Its IUPAC name is methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID11596077
Molecular FormulaC17H13Cl2NO5
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Namemethyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2
InChIInChI=1S/C17H13Cl2NO5/c1-24-17(23)9-2-3-14-13(8-9)20(4-5-25-14)16(22)10-6-11(18)15(21)12(19)7-10/h2-3,6-8,21H,4-5H2,1H3
InChIKeyUBWQJCZPPDKUKK-UHFFFAOYSA-N
XLogP3.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 11596077) is methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(C(=O)c1cc(Cl)c(O)c(Cl)c1)CCO2.
What is the InChIKey of methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is UBWQJCZPPDKUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO5/c1-24-17(23)9-2-3-14-13(8-9)20(4-5-25-14)16(22)10-6-11(18)15(21)12(19)7-10/h2-3,6-8,21H,4-5H2,1H3.
What are the key properties of methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 382.20 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 11596077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).