[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C27H23NO6 — CID 55306733

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C27H23NO6/c1-17-7-4-8-18(15-17)33-14-6-13-24(30)34-16-23(29)28-22-12-5-11-21-25(22)27(32)20-10-3-2-9-19(20)26(21)31/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,28,29)
InChIKeyPMZHSIKASRYJSC-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.11
Rot. Bonds8

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 55306733) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID55306733
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C27H23NO6/c1-17-7-4-8-18(15-17)33-14-6-13-24(30)34-16-23(29)28-22-12-5-11-21-25(22)27(32)20-10-3-2-9-19(20)26(21)31/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,28,29)
InChIKeyPMZHSIKASRYJSC-UHFFFAOYSA-N
XLogP4.11
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148116
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167462
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(3-methylphenoxy)butanoate
CID 7167460
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 55306733) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is PMZHSIKASRYJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-17-7-4-8-18(15-17)33-14-6-13-24(30)34-16-23(29)28-22-12-5-11-21-25(22)27(32)20-10-3-2-9-19(20)26(21)31/h2-5,7-12,15H,6,13-14,16H2,1H3,(H,28,29).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 457.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 55306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).