ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate

C28H31Cl2N3O4 — CID 164580273

IUPACethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate
SMILESCCOC(=O)C1(CCl)CN(CC2=Cc3ccc(OCc4ccc5c(c4)c(Cl)nn5C(C)C)cc3OC2)C1
InChIInChI=1S/C28H31Cl2N3O4/c1-4-35-27(34)28(15-29)16-32(17-28)12-20-9-21-6-7-22(11-25(21)37-14-20)36-13-19-5-8-24-23(10-19)26(30)31-33(24)18(2)3/h5-11,18H,4,12-17H2,1-3H3
InChIKeyXAJBCIUNANETIX-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.73
Rot. Bonds9

About ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate

ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate (PubChem CID 164580273) has the molecular formula C28H31Cl2N3O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate
PubChem CID164580273
Molecular FormulaC28H31Cl2N3O4
Molecular Weight544.48 g/mol
Exact Mass543.17
IUPAC Nameethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate
SMILESCCOC(=O)C1(CCl)CN(CC2=Cc3ccc(OCc4ccc5c(c4)c(Cl)nn5C(C)C)cc3OC2)C1
InChIInChI=1S/C28H31Cl2N3O4/c1-4-35-27(34)28(15-29)16-32(17-28)12-20-9-21-6-7-22(11-25(21)37-14-20)36-13-19-5-8-24-23(10-19)26(30)31-33(24)18(2)3/h5-11,18H,4,12-17H2,1-3H3
InChIKeyXAJBCIUNANETIX-UHFFFAOYSA-N
XLogP5.73
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate (CID 164580273) is ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate is CCOC(=O)C1(CCl)CN(CC2=Cc3ccc(OCc4ccc5c(c4)c(Cl)nn5C(C)C)cc3OC2)C1.
What is the InChIKey of ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate?
The InChIKey is XAJBCIUNANETIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c1-4-35-27(34)28(15-29)16-32(17-28)12-20-9-21-6-7-22(11-25(21)37-14-20)36-13-19-5-8-24-23(10-19)26(30)31-33(24)18(2)3/h5-11,18H,4,12-17H2,1-3H3.
What are the key properties of ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate?
ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate has a molecular weight of 544.48 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-1-[[7-[(3-chloro-1-propan-2-ylindazol-5-yl)methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 164580273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).