[2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate

C22H17BrCl2F2N2O3 — CID 174987417

IUPAC[2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate
SMILESCCCCC(=O)Oc1c(F)c(F)cc(Cl)c1NC(=O)c1c(C)c(Cl)nc2ccc(Br)cc12
InChIInChI=1S/C22H17BrCl2F2N2O3/c1-3-4-5-16(30)32-20-18(27)14(26)9-13(24)19(20)29-22(31)17-10(2)21(25)28-15-7-6-11(23)8-12(15)17/h6-9H,3-5H2,1-2H3,(H,29,31)
InChIKeyBBRARVQGWPTVQB-UHFFFAOYSA-N
MW546.20 g/mol
LogP7.24
Rot. Bonds6

About [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate

[2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate (PubChem CID 174987417) has the molecular formula C22H17BrCl2F2N2O3 and a molecular weight of 546.20 g/mol. Its IUPAC name is [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate.

Molecular Properties

Compound Name[2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate
PubChem CID174987417
Molecular FormulaC22H17BrCl2F2N2O3
Molecular Weight546.20 g/mol
Exact Mass543.98
IUPAC Name[2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate
SMILESCCCCC(=O)Oc1c(F)c(F)cc(Cl)c1NC(=O)c1c(C)c(Cl)nc2ccc(Br)cc12
InChIInChI=1S/C22H17BrCl2F2N2O3/c1-3-4-5-16(30)32-20-18(27)14(26)9-13(24)19(20)29-22(31)17-10(2)21(25)28-15-7-6-11(23)8-12(15)17/h6-9H,3-5H2,1-2H3,(H,29,31)
InChIKeyBBRARVQGWPTVQB-UHFFFAOYSA-N
XLogP7.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.20
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate?
The IUPAC name of [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate (CID 174987417) is [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate.
What is the SMILES notation for [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate?
The canonical SMILES for [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate is CCCCC(=O)Oc1c(F)c(F)cc(Cl)c1NC(=O)c1c(C)c(Cl)nc2ccc(Br)cc12.
What is the InChIKey of [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate?
The InChIKey is BBRARVQGWPTVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl2F2N2O3/c1-3-4-5-16(30)32-20-18(27)14(26)9-13(24)19(20)29-22(31)17-10(2)21(25)28-15-7-6-11(23)8-12(15)17/h6-9H,3-5H2,1-2H3,(H,29,31).
What are the key properties of [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate?
[2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate has a molecular weight of 546.20 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-chloro-5,6-difluorophenyl] pentanoate is sourced from PubChem (CID 174987417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).