tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate

C75H94Cl5N3O19 — CID 161410022

IUPACtert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1cc(C=O)ccc1Cl.CC(C)(C)OC(=O)N1CCCOCC1c1cc(CO)ccc1Cl.COC(=O)c1ccc(Cl)c(C2CCCCOC2)c1.COC(=O)c1ccc(Cl)c(C2COCCCN2C(=O)OC(C)(C)C)c1.COC(=O)c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C18H24ClNO5.C17H24ClNO4.C17H22ClNO4.C14H17ClO3.C9H7ClO3/c1-18(2,3)25-17(22)20-8-5-9-24-11-15(20)13-10-12(16(21)23-4)6-7-14(13)19;2*1-17(2,3)23-16(21)19-7-4-8-22-11-15(19)13-9-12(10-20)5-6-14(13)18;1-17-14(16)10-5-6-13(15)12(8-10)11-4-2-3-7-18-9-11;1-13-9(12)6-2-3-8(10)7(4-6)5-11/h6-7,10,15H,5,8-9,11H2,1-4H3;5-6,9,15,20H,4,7-8,10-11H2,1-3H3;5-6,9-10,15H,4,7-8,11H2,1-3H3;5-6,8,11H,2-4,7,9H2,1H3;2-5H,1H3
InChIKeyVVIMWNLWLCYKOP-UHFFFAOYSA-N
MW1518.84 g/mol
LogP16.56
Rot. Bonds10

About tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate

tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate (PubChem CID 161410022) has the molecular formula C75H94Cl5N3O19 and a molecular weight of 1518.84 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate
PubChem CID161410022
Molecular FormulaC75H94Cl5N3O19
Molecular Weight1518.84 g/mol
Exact Mass1515.49
IUPAC Nametert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1cc(C=O)ccc1Cl.CC(C)(C)OC(=O)N1CCCOCC1c1cc(CO)ccc1Cl.COC(=O)c1ccc(Cl)c(C2CCCCOC2)c1.COC(=O)c1ccc(Cl)c(C2COCCCN2C(=O)OC(C)(C)C)c1.COC(=O)c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C18H24ClNO5.C17H24ClNO4.C17H22ClNO4.C14H17ClO3.C9H7ClO3/c1-18(2,3)25-17(22)20-8-5-9-24-11-15(20)13-10-12(16(21)23-4)6-7-14(13)19;2*1-17(2,3)23-16(21)19-7-4-8-22-11-15(19)13-9-12(10-20)5-6-14(13)18;1-17-14(16)10-5-6-13(15)12(8-10)11-4-2-3-7-18-9-11;1-13-9(12)6-2-3-8(10)7(4-6)5-11/h6-7,10,15H,5,8-9,11H2,1-4H3;5-6,9,15,20H,4,7-8,10-11H2,1-3H3;5-6,9-10,15H,4,7-8,11H2,1-3H3;5-6,8,11H,2-4,7,9H2,1H3;2-5H,1H3
InChIKeyVVIMWNLWLCYKOP-UHFFFAOYSA-N
XLogP16.56
TPSA258.81 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.84
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate?
The IUPAC name of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate (CID 161410022) is tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate is CC(C)(C)OC(=O)N1CCCOCC1c1cc(C=O)ccc1Cl.CC(C)(C)OC(=O)N1CCCOCC1c1cc(CO)ccc1Cl.COC(=O)c1ccc(Cl)c(C2CCCCOC2)c1.COC(=O)c1ccc(Cl)c(C2COCCCN2C(=O)OC(C)(C)C)c1.COC(=O)c1ccc(Cl)c(C=O)c1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate?
The InChIKey is VVIMWNLWLCYKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO5.C17H24ClNO4.C17H22ClNO4.C14H17ClO3.C9H7ClO3/c1-18(2,3)25-17(22)20-8-5-9-24-11-15(20)13-10-12(16(21)23-4)6-7-14(13)19;2*1-17(2,3)23-16(21)19-7-4-8-22-11-15(19)13-9-12(10-20)5-6-14(13)18;1-17-14(16)10-5-6-13(15)12(8-10)11-4-2-3-7-18-9-11;1-13-9(12)6-2-3-8(10)7(4-6)5-11/h6-7,10,15H,5,8-9,11H2,1-4H3;5-6,9,15,20H,4,7-8,10-11H2,1-3H3;5-6,9-10,15H,4,7-8,11H2,1-3H3;5-6,8,11H,2-4,7,9H2,1H3;2-5H,1H3.
What are the key properties of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate?
tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate has a molecular weight of 1518.84 g/mol, XLogP of 16.56, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate;tert-butyl 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylate;tert-butyl 3-(2-chloro-5-methoxycarbonylphenyl)-1,4-oxazepane-4-carboxylate;methyl 4-chloro-3-formylbenzoate;methyl 4-chloro-3-(oxepan-3-yl)benzoate is sourced from PubChem (CID 161410022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).