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

C23H21NO5 — CID 3837381

IUPACethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C23H21NO5/c1-3-28-23(26)21-19(14-8-10-16(25)18(12-14)27-2)20-15-7-5-4-6-13(15)9-11-17(20)29-22(21)24/h4-12,19,25H,3,24H2,1-2H3
InChIKeyNPWPBZTVFJKHEC-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.81
Rot. Bonds4

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

ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 3837381) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID3837381
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Nameethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C23H21NO5/c1-3-28-23(26)21-19(14-8-10-16(25)18(12-14)27-2)20-15-7-5-4-6-13(15)9-11-17(20)29-22(21)24/h4-12,19,25H,3,24H2,1-2H3
InChIKeyNPWPBZTVFJKHEC-UHFFFAOYSA-N
XLogP3.81
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate (CID 3837381) is ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is NPWPBZTVFJKHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-3-28-23(26)21-19(14-8-10-16(25)18(12-14)27-2)20-15-7-5-4-6-13(15)9-11-17(20)29-22(21)24/h4-12,19,25H,3,24H2,1-2H3.
What are the key properties of ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-hydroxy-3-methoxyphenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 3837381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).