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

C22H18ClNO3 — CID 3707997

IUPACethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccccc1Cl
InChIInChI=1S/C22H18ClNO3/c1-2-26-22(25)20-19(15-9-5-6-10-16(15)23)18-14-8-4-3-7-13(14)11-12-17(18)27-21(20)24/h3-12,19H,2,24H2,1H3
InChIKeyACLWBEWVFYECLS-UHFFFAOYSA-N
MW379.84 g/mol
LogP4.75
Rot. Bonds3

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

ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 3707997) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID3707997
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Nameethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccccc1Cl
InChIInChI=1S/C22H18ClNO3/c1-2-26-22(25)20-19(15-9-5-6-10-16(15)23)18-14-8-4-3-7-13(14)11-12-17(18)27-21(20)24/h3-12,19H,2,24H2,1H3
InChIKeyACLWBEWVFYECLS-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate (CID 3707997) is ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccccc1Cl.
What is the InChIKey of ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is ACLWBEWVFYECLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-2-26-22(25)20-19(15-9-5-6-10-16(15)23)18-14-8-4-3-7-13(14)11-12-17(18)27-21(20)24/h3-12,19H,2,24H2,1H3.
What are the key properties of ethyl 3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-amino-1-(2-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-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 3707997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).