3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate

C20H19BrN2O4 — CID 175464162

IUPAC3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate
SMILESNC(=O)OCCCOc1c(OCc2ccccc2)ccc2ncc(Br)cc12
InChIInChI=1S/C20H19BrN2O4/c21-15-11-16-17(23-12-15)7-8-18(27-13-14-5-2-1-3-6-14)19(16)25-9-4-10-26-20(22)24/h1-3,5-8,11-12H,4,9-10,13H2,(H2,22,24)
InChIKeyDNHDDBPIMJXHGI-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.44
Rot. Bonds8

About 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate

3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate (PubChem CID 175464162) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate.

Molecular Properties

Compound Name3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate
PubChem CID175464162
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate
SMILESNC(=O)OCCCOc1c(OCc2ccccc2)ccc2ncc(Br)cc12
InChIInChI=1S/C20H19BrN2O4/c21-15-11-16-17(23-12-15)7-8-18(27-13-14-5-2-1-3-6-14)19(16)25-9-4-10-26-20(22)24/h1-3,5-8,11-12H,4,9-10,13H2,(H2,22,24)
InChIKeyDNHDDBPIMJXHGI-UHFFFAOYSA-N
XLogP4.44
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.44
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 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate?
The IUPAC name of 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate (CID 175464162) is 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate.
What is the SMILES notation for 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate?
The canonical SMILES for 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate is NC(=O)OCCCOc1c(OCc2ccccc2)ccc2ncc(Br)cc12.
What is the InChIKey of 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate?
The InChIKey is DNHDDBPIMJXHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c21-15-11-16-17(23-12-15)7-8-18(27-13-14-5-2-1-3-6-14)19(16)25-9-4-10-26-20(22)24/h1-3,5-8,11-12H,4,9-10,13H2,(H2,22,24).
What are the key properties of 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate?
3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate has a molecular weight of 431.29 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-6-phenylmethoxyquinolin-5-yl)oxypropyl carbamate is sourced from PubChem (CID 175464162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).