methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate

C21H15Cl2NO3 — CID 3725314

IUPACmethyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2NO3/c1-26-21(25)18-17(14-9-7-12(22)10-16(14)23)15-8-6-11-4-2-3-5-13(11)19(15)27-20(18)24/h2-10,17H,24H2,1H3
InChIKeyDLFCPTOUKFXPSL-UHFFFAOYSA-N
MW400.26 g/mol
LogP5.01
Rot. Bonds2

About methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate

methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate (PubChem CID 3725314) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate
PubChem CID3725314
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Namemethyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15Cl2NO3/c1-26-21(25)18-17(14-9-7-12(22)10-16(14)23)15-8-6-11-4-2-3-5-13(11)19(15)27-20(18)24/h2-10,17H,24H2,1H3
InChIKeyDLFCPTOUKFXPSL-UHFFFAOYSA-N
XLogP5.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate (CID 3725314) is methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate is COC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The InChIKey is DLFCPTOUKFXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c1-26-21(25)18-17(14-9-7-12(22)10-16(14)23)15-8-6-11-4-2-3-5-13(11)19(15)27-20(18)24/h2-10,17H,24H2,1H3.
What are the key properties of methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,4-dichlorophenyl)-4H-benzo[h]chromene-3-carboxylate is sourced from PubChem (CID 3725314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).