7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one

C18H14Cl3IN2O2 — CID 167776038

IUPAC7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
SMILESCC(C)C1C(=O)Nc2cc(Cl)ccc2N1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C18H14Cl3IN2O2/c1-8(2)16-17(25)23-13-7-9(19)3-4-14(13)24(16)18(26)11-5-10(20)6-12(21)15(11)22/h3-8,16H,1-2H3,(H,23,25)
InChIKeyNXMQCEQTJSYUBF-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.87
Rot. Bonds2

About 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one

7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one (PubChem CID 167776038) has the molecular formula C18H14Cl3IN2O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
PubChem CID167776038
Molecular FormulaC18H14Cl3IN2O2
Molecular Weight523.59 g/mol
Exact Mass521.92
IUPAC Name7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
SMILESCC(C)C1C(=O)Nc2cc(Cl)ccc2N1C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C18H14Cl3IN2O2/c1-8(2)16-17(25)23-13-7-9(19)3-4-14(13)24(16)18(26)11-5-10(20)6-12(21)15(11)22/h3-8,16H,1-2H3,(H,23,25)
InChIKeyNXMQCEQTJSYUBF-UHFFFAOYSA-N
XLogP5.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one (CID 167776038) is 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one is CC(C)C1C(=O)Nc2cc(Cl)ccc2N1C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
The InChIKey is NXMQCEQTJSYUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3IN2O2/c1-8(2)16-17(25)23-13-7-9(19)3-4-14(13)24(16)18(26)11-5-10(20)6-12(21)15(11)22/h3-8,16H,1-2H3,(H,23,25).
What are the key properties of 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one has a molecular weight of 523.59 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(3,5-dichloro-2-iodobenzoyl)-3-propan-2-yl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 167776038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).