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

C35H31ClN2O6 — CID 19127058

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate (PubChem CID 19127058) has the molecular formula C35H31ClN2O6 and a molecular weight of 611.09 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate
• PubChem CID: 19127058
• Molecular Formula: C35H31ClN2O6
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.19
• IUPAC Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate
• SMILES: CCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3Cl)c(OC)c2)cc1
• InChI: InChI=1S/C35H31ClN2O6/c1-3-4-17-41-25-12-9-22(10-13-25)35(39)43-26-14-15-27-31(19-26)44-34(38)28(20-37)33(27)23-11-16-30(32(18-23)40-2)42-21-24-7-5-6-8-29(24)36/h5-16,18-19,33H,3-4,17,21,38H2,1-2H3
• InChIKey: OQVYBAZSZLJTAK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate?

The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate (CID 19127058) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate.

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

The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccccc3Cl)c(OC)c2)cc1.

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

The InChIKey is OQVYBAZSZLJTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O6/c1-3-4-17-41-25-12-9-22(10-13-25)35(39)43-26-14-15-27-31(19-26)44-34(38)28(20-37)33(27)23-11-16-30(32(18-23)40-2)42-21-24-7-5-6-8-29(24)36/h5-16,18-19,33H,3-4,17,21,38H2,1-2H3.

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate has a molecular weight of 611.09 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 4-butoxybenzoate is sourced from PubChem (CID 19127058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).