[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C31H29ClN2O5 — CID 19123362

About [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 19123362) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 19123362
• Molecular Formula: C31H29ClN2O5
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.18
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C31H29ClN2O5/c1-19(2)14-15-37-26-12-7-21(16-28(26)36-3)30-24-11-10-23(17-27(24)39-31(34)25(30)18-33)38-29(35)13-6-20-4-8-22(32)9-5-20/h4-13,16-17,19,30H,14-15,34H2,1-3H3/b13-6+
• InChIKey: ADXXYKKPGIRLDS-AWNIVKPZSA-N
• XLogP: 6.61
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 19123362) is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)ccc1OCCC(C)C.

What is the InChIKey of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is ADXXYKKPGIRLDS-AWNIVKPZSA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-19(2)14-15-37-26-12-7-21(16-28(26)36-3)30-24-11-10-23(17-27(24)39-31(34)25(30)18-33)38-29(35)13-6-20-4-8-22(32)9-5-20/h4-13,16-17,19,30H,14-15,34H2,1-3H3/b13-6+.

What are the key properties of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 545.04 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 19123362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).