ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate

C38H49N3O8 — CID 59839488

About ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate

ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate (PubChem CID 59839488) has the molecular formula C38H49N3O8 and a molecular weight of 675.82 g/mol. Its IUPAC name is ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
• PubChem CID: 59839488
• Molecular Formula: C38H49N3O8
• Molecular Weight: 675.82 g/mol
• Exact Mass: 675.35
• IUPAC Name: ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate
• SMILES: CCOC(=O)CCCN(CC)c1cc(OC)c(C2=C3C=CCC=C3Oc3cc(N(CCC(=O)OC)CCC(=O)OC)ccc32)cc1N(C)C
• InChI: InChI=1S/C38H49N3O8/c1-8-40(20-12-15-37(44)48-9-2)31-25-33(45-5)29(24-30(31)39(3)4)38-27-13-10-11-14-32(27)49-34-23-26(16-17-28(34)38)41(21-18-35(42)46-6)22-19-36(43)47-7/h10,13-14,16-17,23-25H,8-9,11-12,15,18-22H2,1-7H3
• InChIKey: ORIOEOMAJQQQSC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 107.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.82
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?

The IUPAC name of ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate (CID 59839488) is ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate.

What is the SMILES notation for ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?

The canonical SMILES for ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate is CCOC(=O)CCCN(CC)c1cc(OC)c(C2=C3C=CCC=C3Oc3cc(N(CCC(=O)OC)CCC(=O)OC)ccc32)cc1N(C)C.

What is the InChIKey of ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?

The InChIKey is ORIOEOMAJQQQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O8/c1-8-40(20-12-15-37(44)48-9-2)31-25-33(45-5)29(24-30(31)39(3)4)38-27-13-10-11-14-32(27)49-34-23-26(16-17-28(34)38)41(21-18-35(42)46-6)22-19-36(43)47-7/h10,13-14,16-17,23-25H,8-9,11-12,15,18-22H2,1-7H3.

What are the key properties of ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate?

ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate has a molecular weight of 675.82 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[6-[bis(3-methoxy-3-oxopropyl)amino]-3H-xanthen-9-yl]-2-(dimethylamino)-N-ethyl-5-methoxyanilino]butanoate is sourced from PubChem (CID 59839488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).