ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate

C22H18ClNO3 — CID 2839457

IUPACethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO3/c1-2-26-22(25)20-18(14-7-10-15(23)11-8-14)19-16-6-4-3-5-13(16)9-12-17(19)27-21(20)24/h3-12,18H,2,24H2,1H3
InChIKeyXLWWKDKDBTTXAK-UHFFFAOYSA-N
MW379.84 g/mol
LogP4.75
Rot. Bonds3

About ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate

ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 2839457) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID2839457
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Nameethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO3/c1-2-26-22(25)20-18(14-7-10-15(23)11-8-14)19-16-6-4-3-5-13(16)9-12-17(19)27-21(20)24/h3-12,18H,2,24H2,1H3
InChIKeyXLWWKDKDBTTXAK-UHFFFAOYSA-N
XLogP4.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate (CID 2839457) is ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is XLWWKDKDBTTXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-2-26-22(25)20-18(14-7-10-15(23)11-8-14)19-16-6-4-3-5-13(16)9-12-17(19)27-21(20)24/h3-12,18H,2,24H2,1H3.
What are the key properties of ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 2839457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).