3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one

C29H34ClN3O3 — CID 139669640

About 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one

3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one (PubChem CID 139669640) has the molecular formula C29H34ClN3O3 and a molecular weight of 508.06 g/mol. Its IUPAC name is 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one
• PubChem CID: 139669640
• Molecular Formula: C29H34ClN3O3
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.23
• IUPAC Name: 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one
• SMILES: CCOc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2Cl)OC(=O)c2ccncc21
• InChI: InChI=1S/C29H34ClN3O3/c1-6-32(7-2)20-11-13-23(26(30)17-20)29(25-19-31-16-15-22(25)28(34)36-29)24-14-12-21(33(8-3)9-4)18-27(24)35-10-5/h11-19H,6-10H2,1-5H3
• InChIKey: CXFZSMGEMGDJQD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one?

The IUPAC name of 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one (CID 139669640) is 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one.

What is the SMILES notation for 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one?

The canonical SMILES for 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one is CCOc1cc(N(CC)CC)ccc1C1(c2ccc(N(CC)CC)cc2Cl)OC(=O)c2ccncc21.

What is the InChIKey of 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one?

The InChIKey is CXFZSMGEMGDJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O3/c1-6-32(7-2)20-11-13-23(26(30)17-20)29(25-19-31-16-15-22(25)28(34)36-29)24-14-12-21(33(8-3)9-4)18-27(24)35-10-5/h11-19H,6-10H2,1-5H3.

What are the key properties of 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one?

3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one has a molecular weight of 508.06 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(diethylamino)phenyl]-3-[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-c]pyridin-1-one is sourced from PubChem (CID 139669640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).