(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone

C16H16ClNO4 — CID 868031

IUPAC(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(Cl)ccc2N)cc(OC)c1OC
InChIInChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3
InChIKeyXNXGUYDYCYSOCU-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.18
Rot. Bonds5

About (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone

(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 868031) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID868031
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cc(Cl)ccc2N)cc(OC)c1OC
InChIInChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3
InChIKeyXNXGUYDYCYSOCU-UHFFFAOYSA-N
XLogP3.18
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone (CID 868031) is (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cc(Cl)ccc2N)cc(OC)c1OC.
What is the InChIKey of (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is XNXGUYDYCYSOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-20-13-6-9(7-14(21-2)16(13)22-3)15(19)11-8-10(17)4-5-12(11)18/h4-8H,18H2,1-3H3.
What are the key properties of (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone?
(2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 321.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 868031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).