acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate

C31H35N3O8 — CID 175408161

IUPACacetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESC/N=c1\ccc2c(-c3ccc(N(CC(=O)OC)CC(=O)OC)c(OC)c3)c3ccc(N(C)C)cc3oc-2c1.CC(=O)O
InChIInChI=1S/C29H31N3O6.C2H4O2/c1-30-19-8-10-21-24(14-19)38-25-15-20(31(2)3)9-11-22(25)29(21)18-7-12-23(26(13-18)35-4)32(16-27(33)36-5)17-28(34)37-6;1-2(3)4/h7-15H,16-17H2,1-6H3;1H3,(H,3,4)/b30-19+;
InChIKeyRXGJKXKFDGTGCU-QUIZVCAPSA-N
MW577.63 g/mol
LogP4.05
Rot. Bonds8

About acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate

acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 175408161) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Nameacetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
PubChem CID175408161
Molecular FormulaC31H35N3O8
Molecular Weight577.63 g/mol
Exact Mass577.24
IUPAC Nameacetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESC/N=c1\ccc2c(-c3ccc(N(CC(=O)OC)CC(=O)OC)c(OC)c3)c3ccc(N(C)C)cc3oc-2c1.CC(=O)O
InChIInChI=1S/C29H31N3O6.C2H4O2/c1-30-19-8-10-21-24(14-19)38-25-15-20(31(2)3)9-11-22(25)29(21)18-7-12-23(26(13-18)35-4)32(16-27(33)36-5)17-28(34)37-6;1-2(3)4/h7-15H,16-17H2,1-6H3;1H3,(H,3,4)/b30-19+;
InChIKeyRXGJKXKFDGTGCU-QUIZVCAPSA-N
XLogP4.05
TPSA131.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-5-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxyanilino]acetate
CID 175407865
[9-[4-[bis(2-methoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59831267
2-[2-[2-[2-[bis(carboxylatomethyl)amino]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate
CID 58321364
[9-[3-[2-[4-(3-aminopropanoyl)-2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-4-[bis(carboxymethyl)amino]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 44624684
9-(3,4-dimethoxyphenyl)-6-imino-N,N-dimethylxanthen-3-amine
CID 23845251
2-[bis(carboxymethyl)amino]-6-[4-[2-(dimethylamino)-4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-N-ethyl-5-methoxyanilino]butanoylamino]hexanoic acid
CID 123752527
[9-[4-[bis(2-ethoxy-2-oxoethyl)amino]-3-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-4-(2-oxopropyl)phenoxy]ethoxy]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;ethyl 2-[2-[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-4-ethylphenoxy]ethoxy]-N-(2-ethoxy-2-oxoethyl)-4-formylanilino]acetate
CID 159527565
1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone
CID 145389230
tetrapotassium;2-[2-[2-[4-(3-azanidylpropanoyl)-2-[bis(carboxylatomethyl)amino]phenoxy]ethoxy]-N-(carboxylatomethyl)-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]anilino]acetate
CID 44624683
9-[4-(chloromethyl)phenyl]-6-ethylimino-N,N-dimethylxanthen-3-amine
CID 59705969
4-[4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-N-ethyl-2,5-dimethoxyanilino]butanoate
CID 59839462
6-imino-9-(4-methoxy-3,5-dimethylphenyl)-N,N-dimethylxanthen-3-amine
CID 23872682

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate (CID 175408161) is acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate.
What is the SMILES notation for acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate is C/N=c1\ccc2c(-c3ccc(N(CC(=O)OC)CC(=O)OC)c(OC)c3)c3ccc(N(C)C)cc3oc-2c1.CC(=O)O.
What is the InChIKey of acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The InChIKey is RXGJKXKFDGTGCU-QUIZVCAPSA-N. The full InChI is InChI=1S/C29H31N3O6.C2H4O2/c1-30-19-8-10-21-24(14-19)38-25-15-20(31(2)3)9-11-22(25)29(21)18-7-12-23(26(13-18)35-4)32(16-27(33)36-5)17-28(34)37-6;1-2(3)4/h7-15H,16-17H2,1-6H3;1H3,(H,3,4)/b30-19+;.
What are the key properties of acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 577.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-[4-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 175408161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).