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

C22H18ClNO3 — CID 10249159

IUPACethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO3/c1-2-26-22(25)19-18(14-7-10-15(23)11-8-14)17-12-9-13-5-3-4-6-16(13)20(17)27-21(19)24/h3-12,18H,2,24H2,1H3
InChIKeyTWPCLDQZVRXILM-UHFFFAOYSA-N
MW379.84 g/mol
LogP4.75
Rot. Bonds3

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

ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate (PubChem CID 10249159) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate
PubChem CID10249159
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Nameethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO3/c1-2-26-22(25)19-18(14-7-10-15(23)11-8-14)17-12-9-13-5-3-4-6-16(13)20(17)27-21(19)24/h3-12,18H,2,24H2,1H3
InChIKeyTWPCLDQZVRXILM-UHFFFAOYSA-N
XLogP4.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.75
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-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate (CID 10249159) is ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2c(ccc3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
The InChIKey is TWPCLDQZVRXILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-2-26-22(25)19-18(14-7-10-15(23)11-8-14)17-12-9-13-5-3-4-6-16(13)20(17)27-21(19)24/h3-12,18H,2,24H2,1H3.
What are the key properties of ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate?
ethyl 2-amino-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 4.75, 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-(4-chlorophenyl)-4H-benzo[h]chromene-3-carboxylate is sourced from PubChem (CID 10249159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).