ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate

C21H18N2O3 — CID 2875886

IUPACethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1
InChIInChI=1S/C21H18N2O3/c1-2-25-21(24)19-17(14-7-5-11-23-12-14)18-15-8-4-3-6-13(15)9-10-16(18)26-20(19)22/h3-12,17H,2,22H2,1H3
InChIKeyUXKOKFCWXKARIP-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.49
Rot. Bonds3

About ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate

ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate (PubChem CID 2875886) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate
PubChem CID2875886
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Nameethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1
InChIInChI=1S/C21H18N2O3/c1-2-25-21(24)19-17(14-7-5-11-23-12-14)18-15-8-4-3-6-13(15)9-10-16(18)26-20(19)22/h3-12,17H,2,22H2,1H3
InChIKeyUXKOKFCWXKARIP-UHFFFAOYSA-N
XLogP3.49
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate (CID 2875886) is ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1.
What is the InChIKey of ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is UXKOKFCWXKARIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-25-21(24)19-17(14-7-5-11-23-12-14)18-15-8-4-3-6-13(15)9-10-16(18)26-20(19)22/h3-12,17H,2,22H2,1H3.
What are the key properties of ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 2875886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).