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

C35H25ClN2O5 — CID 19127066

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate (PubChem CID 19127066) has the molecular formula C35H25ClN2O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
• PubChem CID: 19127066
• Molecular Formula: C35H25ClN2O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.15
• IUPAC Name: [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc5ccccc45)ccc32)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C35H25ClN2O5/c1-40-32-17-22(13-16-30(32)41-20-23-8-3-5-12-29(23)36)33-27-15-14-24(18-31(27)43-34(38)28(33)19-37)42-35(39)26-11-6-9-21-7-2-4-10-25(21)26/h2-18,33H,20,38H2,1H3
• InChIKey: OVJLXNYHIGCNCB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	7.52
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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate?

The IUPAC name of [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate (CID 19127066) is [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate.

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

The canonical SMILES for [2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc5ccccc45)ccc32)ccc1OCc1ccccc1Cl.

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

The InChIKey is OVJLXNYHIGCNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClN2O5/c1-40-32-17-22(13-16-30(32)41-20-23-8-3-5-12-29(23)36)33-27-15-14-24(18-31(27)43-34(38)28(33)19-37)42-35(39)26-11-6-9-21-7-2-4-10-25(21)26/h2-18,33H,20,38H2,1H3.

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

[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate has a molecular weight of 589.05 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] naphthalene-1-carboxylate is sourced from PubChem (CID 19127066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).