tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate

C22H24ClNO6 — CID 130367465

IUPACtert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCC2(CO)CCc3cc(Cl)ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24ClNO6/c1-21(2,3)30-20(26)15-4-7-19(18(11-15)24(27)28)29-13-22(12-25)9-8-14-10-16(23)5-6-17(14)22/h4-7,10-11,25H,8-9,12-13H2,1-3H3
InChIKeyRAQWTLQKDZWMEH-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.46
Rot. Bonds6

About tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate

tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate (PubChem CID 130367465) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
PubChem CID130367465
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Nametert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCC2(CO)CCc3cc(Cl)ccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24ClNO6/c1-21(2,3)30-20(26)15-4-7-19(18(11-15)24(27)28)29-13-22(12-25)9-8-14-10-16(23)5-6-17(14)22/h4-7,10-11,25H,8-9,12-13H2,1-3H3
InChIKeyRAQWTLQKDZWMEH-UHFFFAOYSA-N
XLogP4.46
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
CID 118903629
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
4-[[7-chloro-4-(dimethoxymethyl)-2,3-dihydrochromen-4-yl]methoxy]-3-nitrobenzoic acid
CID 166665821
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
CID 163882030
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate?
The IUPAC name of tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate (CID 130367465) is tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate?
The canonical SMILES for tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate is CC(C)(C)OC(=O)c1ccc(OCC2(CO)CCc3cc(Cl)ccc32)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate?
The InChIKey is RAQWTLQKDZWMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-21(2,3)30-20(26)15-4-7-19(18(11-15)24(27)28)29-13-22(12-25)9-8-14-10-16(23)5-6-17(14)22/h4-7,10-11,25H,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate?
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate has a molecular weight of 433.89 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate is sourced from PubChem (CID 130367465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).