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

C22H19NO4 — CID 2875882

IUPACethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1
InChIInChI=1S/C22H19NO4/c1-2-26-22(25)20-18(14-7-10-15(24)11-8-14)19-16-6-4-3-5-13(16)9-12-17(19)27-21(20)23/h3-12,18,24H,2,23H2,1H3
InChIKeyPWGJQDFGCFHWLV-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.80
Rot. Bonds3

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

ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 2875882) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID2875882
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Nameethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1
InChIInChI=1S/C22H19NO4/c1-2-26-22(25)20-18(14-7-10-15(24)11-8-14)19-16-6-4-3-5-13(16)9-12-17(19)27-21(20)23/h3-12,18,24H,2,23H2,1H3
InChIKeyPWGJQDFGCFHWLV-UHFFFAOYSA-N
XLogP3.80
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate (CID 2875882) is ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1.
What is the InChIKey of ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is PWGJQDFGCFHWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-2-26-22(25)20-18(14-7-10-15(24)11-8-14)19-16-6-4-3-5-13(16)9-12-17(19)27-21(20)23/h3-12,18,24H,2,23H2,1H3.
What are the key properties of ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-hydroxyphenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 2875882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).