[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

C33H42N2O5 — CID 19128744

About [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19128744) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
• PubChem CID: 19128744
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
• SMILES: CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCCC(C)C)c(OC)c2)CC1
• InChI: InChI=1S/C33H42N2O5/c1-5-6-7-22-8-10-23(11-9-22)33(36)39-25-13-14-26-29(19-25)40-32(35)27(20-34)31(26)24-12-15-28(30(18-24)37-4)38-17-16-21(2)3/h12-15,18-19,21-23,31H,5-11,16-17,35H2,1-4H3
• InChIKey: CXOJKDNOJVALDQ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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] 4-butylcyclohexane-1-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19128744) is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCCC(C)C)c(OC)c2)CC1.

What is the InChIKey of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?

The InChIKey is CXOJKDNOJVALDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-5-6-7-22-8-10-23(11-9-22)33(36)39-25-13-14-26-29(19-25)40-32(35)27(20-34)31(26)24-12-15-28(30(18-24)37-4)38-17-16-21(2)3/h12-15,18-19,21-23,31H,5-11,16-17,35H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 7.24, 11 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] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19128744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).