[4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone

C26H21ClF2N4O3 — CID 3472544

IUPAC[4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1)N1CCOCC1
InChIInChI=1S/C26H21ClF2N4O3/c27-26(28,29)36-20-11-9-19(10-12-20)30-24-22-4-2-1-3-21(22)23(31-32-24)17-5-7-18(8-6-17)25(34)33-13-15-35-16-14-33/h1-12H,13-16H2,(H,30,32)
InChIKeyNCGMWEFRHDYXRH-UHFFFAOYSA-N
MW510.93 g/mol
LogP5.68
Rot. Bonds6

About [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 3472544) has the molecular formula C26H21ClF2N4O3 and a molecular weight of 510.93 g/mol. Its IUPAC name is [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID3472544
Molecular FormulaC26H21ClF2N4O3
Molecular Weight510.93 g/mol
Exact Mass510.13
IUPAC Name[4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1)N1CCOCC1
InChIInChI=1S/C26H21ClF2N4O3/c27-26(28,29)36-20-11-9-19(10-12-20)30-24-22-4-2-1-3-21(22)23(31-32-24)17-5-7-18(8-6-17)25(34)33-13-15-35-16-14-33/h1-12H,13-16H2,(H,30,32)
InChIKeyNCGMWEFRHDYXRH-UHFFFAOYSA-N
XLogP5.68
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone (CID 3472544) is [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1)N1CCOCC1.
What is the InChIKey of [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is NCGMWEFRHDYXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O3/c27-26(28,29)36-20-11-9-19(10-12-20)30-24-22-4-2-1-3-21(22)23(31-32-24)17-5-7-18(8-6-17)25(34)33-13-15-35-16-14-33/h1-12H,13-16H2,(H,30,32).
What are the key properties of [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 510.93 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3472544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).