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

C22H18ClNO3 — CID 7039551

IUPACethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1Cl
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/t19-/m0/s1
InChIKeyACLWBEWVFYECLS-IBGZPJMESA-N
MW379.84 g/mol
LogP4.75
Rot. Bonds3

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

ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 7039551) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID7039551
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Nameethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1Cl
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/t19-/m0/s1
InChIKeyACLWBEWVFYECLS-IBGZPJMESA-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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Related Compounds

ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl (4R)-2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 1110061
2-[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromene-2-carbonyl]oxyethyl-trimethylazanium
CID 52937297
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
1-(2-chlorophenyl)-2-methylidene-1H-benzo[e][1]benzofuran
CID 132583807
[3-amino-1-(2,4-dichlorophenyl)-1H-benzo[f]chromen-2-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 70695085
ethyl 2-amino-4-(2-chlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475797
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
ethyl (4S)-2-amino-4-(2-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943951
N-[(1R)-1-(2-chlorophenyl)-2-cyano-1H-benzo[f]chromen-3-yl]acetamide
CID 51852484
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613819

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate (CID 7039551) is ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is ACLWBEWVFYECLS-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate?
ethyl (1S)-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 (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 7039551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).