6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine

C49H58Cl4N6O6 — CID 172690644

About 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine

6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine (PubChem CID 172690644) has the molecular formula C49H58Cl4N6O6 and a molecular weight of 968.85 g/mol. Its IUPAC name is 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

• Compound Name: 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine
• PubChem CID: 172690644
• Molecular Formula: C49H58Cl4N6O6
• Molecular Weight: 968.85 g/mol
• Exact Mass: 966.32
• IUPAC Name: 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine
• SMILES: COc1ccccc1N1CCN(CCCCNC(=O)C2=Cc3cc(Cl)ccc3OC2)CC1.NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.O=C(O)C1=Cc2cc(Cl)ccc2OC1
• InChI: InChI=1S/C25H30ClN3O3.C14H21Cl2N3.C10H7ClO3/c1-31-24-7-3-2-6-22(24)29-14-12-28(13-15-29)11-5-4-10-27-25(30)20-16-19-17-21(26)8-9-23(19)32-18-20;15-12-4-3-5-13(14(12)16)19-10-8-18(9-11-19)7-2-1-6-17;11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h2-3,6-9,16-17H,4-5,10-15,18H2,1H3,(H,27,30);3-5H,1-2,6-11,17H2;1-4H,5H2,(H,12,13)
• InChIKey: BQBFVCZXWNCFSP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 133.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.85
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine?

The IUPAC name of 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine (CID 172690644) is 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine.

What is the SMILES notation for 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine?

The canonical SMILES for 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine is COc1ccccc1N1CCN(CCCCNC(=O)C2=Cc3cc(Cl)ccc3OC2)CC1.NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1.O=C(O)C1=Cc2cc(Cl)ccc2OC1.

What is the InChIKey of 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine?

The InChIKey is BQBFVCZXWNCFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3.C14H21Cl2N3.C10H7ClO3/c1-31-24-7-3-2-6-22(24)29-14-12-28(13-15-29)11-5-4-10-27-25(30)20-16-19-17-21(26)8-9-23(19)32-18-20;15-12-4-3-5-13(14(12)16)19-10-8-18(9-11-19)7-2-1-6-17;11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h2-3,6-9,16-17H,4-5,10-15,18H2,1H3,(H,27,30);3-5H,1-2,6-11,17H2;1-4H,5H2,(H,12,13).

What are the key properties of 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine?

6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 968.85 g/mol, XLogP of 8.90, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 172690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).