methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate

C40H43NO8 — CID 146664029

About methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate

methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate (PubChem CID 146664029) has the molecular formula C40H43NO8 and a molecular weight of 665.78 g/mol. Its IUPAC name is methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
• PubChem CID: 146664029
• Molecular Formula: C40H43NO8
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.30
• IUPAC Name: methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
• SMILES: CCCC/C(CO)=c1\ccc2c(c1)Oc1ccccc1C=2c1cccc(OCCOc2cc(C)ccc2N(CC(=O)OC)CC(=O)OC)c1
• InChI: InChI=1S/C40H43NO8/c1-5-6-10-30(26-42)28-16-17-33-36(23-28)49-35-14-8-7-13-32(35)40(33)29-11-9-12-31(22-29)47-19-20-48-37-21-27(2)15-18-34(37)41(24-38(43)45-3)25-39(44)46-4/h7-9,11-18,21-23,42H,5-6,10,19-20,24-26H2,1-4H3/b30-28-
• InChIKey: XBHAHYRDZJYGPP-HYOGKJQXSA-N
• XLogP: 5.29
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The IUPAC name of methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate (CID 146664029) is methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate.

What is the SMILES notation for methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The canonical SMILES for methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate is CCCC/C(CO)=c1\ccc2c(c1)Oc1ccccc1C=2c1cccc(OCCOc2cc(C)ccc2N(CC(=O)OC)CC(=O)OC)c1.

What is the InChIKey of methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The InChIKey is XBHAHYRDZJYGPP-HYOGKJQXSA-N. The full InChI is InChI=1S/C40H43NO8/c1-5-6-10-30(26-42)28-16-17-33-36(23-28)49-35-14-8-7-13-32(35)40(33)29-11-9-12-31(22-29)47-19-20-48-37-21-27(2)15-18-34(37)41(24-38(43)45-3)25-39(44)46-4/h7-9,11-18,21-23,42H,5-6,10,19-20,24-26H2,1-4H3/b30-28-.

What are the key properties of methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate has a molecular weight of 665.78 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[3-[(3Z)-3-(1-hydroxyhexan-2-ylidene)xanthen-9-yl]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate is sourced from PubChem (CID 146664029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).