ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate

C23H18F3NO3 — CID 19101030

IUPACethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F3NO3/c1-2-29-22(28)19-18(15-9-5-6-10-17(15)23(24,25)26)16-12-11-13-7-3-4-8-14(13)20(16)30-21(19)27/h3-12,18H,2,27H2,1H3
InChIKeyXQOHZRXZRMBCJX-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.12
Rot. Bonds3

About ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate

ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate (PubChem CID 19101030) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate
PubChem CID19101030
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Nameethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F3NO3/c1-2-29-22(28)19-18(15-9-5-6-10-17(15)23(24,25)26)16-12-11-13-7-3-4-8-14(13)20(16)30-21(19)27/h3-12,18H,2,27H2,1H3
InChIKeyXQOHZRXZRMBCJX-UHFFFAOYSA-N
XLogP5.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate (CID 19101030) is ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate?
The InChIKey is XQOHZRXZRMBCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c1-2-29-22(28)19-18(15-9-5-6-10-17(15)23(24,25)26)16-12-11-13-7-3-4-8-14(13)20(16)30-21(19)27/h3-12,18H,2,27H2,1H3.
What are the key properties of ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate?
ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carboxylate is sourced from PubChem (CID 19101030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).