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

C35H37ClN2O5 — CID 19129872

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (PubChem CID 19129872) has the molecular formula C35H37ClN2O5 and a molecular weight of 601.14 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
• PubChem CID: 19129872
• Molecular Formula: C35H37ClN2O5
• Molecular Weight: 601.14 g/mol
• Exact Mass: 600.24
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
• SMILES: CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)CC1
• InChI: InChI=1S/C35H37ClN2O5/c1-3-4-5-22-6-10-24(11-7-22)35(39)42-27-15-16-28-31(19-27)43-34(38)29(20-37)33(28)25-12-17-30(32(18-25)40-2)41-21-23-8-13-26(36)14-9-23/h8-9,12-19,22,24,33H,3-7,10-11,21,38H2,1-2H3
• InChIKey: HNUQECAJQUWEET-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.14
LogP ≤ 5	8.05
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-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate?

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate (CID 19129872) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate.

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

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)CC1.

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

The InChIKey is HNUQECAJQUWEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN2O5/c1-3-4-5-22-6-10-24(11-7-22)35(39)42-27-15-16-28-31(19-27)43-34(38)29(20-37)33(28)25-12-17-30(32(18-25)40-2)41-21-23-8-13-26(36)14-9-23/h8-9,12-19,22,24,33H,3-7,10-11,21,38H2,1-2H3.

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 601.14 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 19129872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).