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

C23H21NO3 — CID 622681

IUPACethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(C)cc1
InChIInChI=1S/C23H21NO3/c1-3-26-23(25)21-19(16-10-8-14(2)9-11-16)20-17-7-5-4-6-15(17)12-13-18(20)27-22(21)24/h4-13,19H,3,24H2,1-2H3
InChIKeyNPVHODPORGGBQK-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.41
Rot. Bonds3

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

ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate (PubChem CID 622681) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate
PubChem CID622681
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Nameethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(C)cc1
InChIInChI=1S/C23H21NO3/c1-3-26-23(25)21-19(16-10-8-14(2)9-11-16)20-17-7-5-4-6-15(17)12-13-18(20)27-22(21)24/h4-13,19H,3,24H2,1-2H3
InChIKeyNPVHODPORGGBQK-UHFFFAOYSA-N
XLogP4.41
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate (CID 622681) is ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate is CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(C)cc1.
What is the InChIKey of ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate?
The InChIKey is NPVHODPORGGBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-26-23(25)21-19(16-10-8-14(2)9-11-16)20-17-7-5-4-6-15(17)12-13-18(20)27-22(21)24/h4-13,19H,3,24H2,1-2H3.
What are the key properties of ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate?
ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-methylphenyl)-1H-benzo[f]chromene-2-carboxylate is sourced from PubChem (CID 622681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).