ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate

C22H18FNO4 — CID 1025841

IUPACethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccc(O)cc3c2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H18FNO4/c1-2-27-22(26)20-18(13-3-7-14(23)8-4-13)19-16-11-15(25)9-5-12(16)6-10-17(19)28-21(20)24/h3-11,18,25H,2,24H2,1H3/t18-/m0/s1
InChIKeyOYIOAABPCKBXJT-SFHVURJKSA-N
MW379.39 g/mol
LogP3.94
Rot. Bonds3

About ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate

ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate (PubChem CID 1025841) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
PubChem CID1025841
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Nameethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccc(O)cc3c2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H18FNO4/c1-2-27-22(26)20-18(13-3-7-14(23)8-4-13)19-16-11-15(25)9-5-12(16)6-10-17(19)28-21(20)24/h3-11,18,25H,2,24H2,1H3/t18-/m0/s1
InChIKeyOYIOAABPCKBXJT-SFHVURJKSA-N
XLogP3.94
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carboxylate
CID 3326186
ethyl 6-amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxylate
CID 5129065
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
ethyl (4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810414
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carboxylate
CID 40810415
ethyl (1S)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 7039551
ethyl (4R)-2-amino-6-ethyl-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7287332
ethyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 7184062
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
ethyl 2-amino-7-methyl-5-oxo-4-pyridin-4-yl-4,6-dihydropyrano[3,2-c]pyridine-3-carboxylate
CID 667149
ethane;2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 165028803

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate (CID 1025841) is ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccc(O)cc3c2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is OYIOAABPCKBXJT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-2-27-22(26)20-18(13-3-7-14(23)8-4-13)19-16-11-15(25)9-5-12(16)6-10-17(19)28-21(20)24/h3-11,18,25H,2,24H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate?
ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 1025841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).