6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid

C55H36F3N3O10 — CID 169045671

IUPAC6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid
SMILESCNC(=O)c1cc2cc3cc(C(=O)Oc4ccc(OC(=O)c5ccc6cc7cc(C(=O)O)c(C(=O)Nc8ccc(-c9ccc(NC)cc9)c(C(F)(F)F)c8)cc7cc6c5)cc4)ccc3cc2cc1C(=O)O
InChIInChI=1S/C55H36F3N3O10/c1-59-39-9-7-28(8-10-39)43-16-11-40(27-48(43)55(56,57)58)61-50(63)45-24-38-22-34-20-32(6-4-30(34)18-36(38)26-47(45)52(66)67)54(69)71-42-14-12-41(13-15-42)70-53(68)31-5-3-29-17-35-25-46(51(64)65)44(49(62)60-2)23-37(35)21-33(29)19-31/h3-27,59H,1-2H3,(H,60,62)(H,61,63)(H,64,65)(H,66,67)
InChIKeyHGNMJACPHFFDNY-UHFFFAOYSA-N
MW955.90 g/mol
LogP11.47
Rot. Bonds11

About 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid

6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid (PubChem CID 169045671) has the molecular formula C55H36F3N3O10 and a molecular weight of 955.90 g/mol. Its IUPAC name is 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid
PubChem CID169045671
Molecular FormulaC55H36F3N3O10
Molecular Weight955.90 g/mol
Exact Mass955.24
IUPAC Name6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid
SMILESCNC(=O)c1cc2cc3cc(C(=O)Oc4ccc(OC(=O)c5ccc6cc7cc(C(=O)O)c(C(=O)Nc8ccc(-c9ccc(NC)cc9)c(C(F)(F)F)c8)cc7cc6c5)cc4)ccc3cc2cc1C(=O)O
InChIInChI=1S/C55H36F3N3O10/c1-59-39-9-7-28(8-10-39)43-16-11-40(27-48(43)55(56,57)58)61-50(63)45-24-38-22-34-20-32(6-4-30(34)18-36(38)26-47(45)52(66)67)54(69)71-42-14-12-41(13-15-42)70-53(68)31-5-3-29-17-35-25-46(51(64)65)44(49(62)60-2)23-37(35)21-33(29)19-31/h3-27,59H,1-2H3,(H,60,62)(H,61,63)(H,64,65)(H,66,67)
InChIKeyHGNMJACPHFFDNY-UHFFFAOYSA-N
XLogP11.47
TPSA197.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.90
LogP ≤ 511.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid with MolForge

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Related Compounds

4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 161297238
[4-[2-[4-[4-(methylamino)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxonaphtho[2,3-f]isoindole-7-carbonyl]oxyphenyl] 2-methyl-1,3-dioxonaphtho[2,3-f]isoindole-7-carboxylate
CID 169045672
4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethyl)benzoic acid
CID 67974824
4-[4-[4-(3,4-dicarboxybenzoyl)oxyphenyl]phenoxy]carbonylphthalic acid;ethane
CID 163623583
[4-(methylamino)phenyl] 4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]benzoate
CID 58616826
6-methoxy-N-[3-methoxy-4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57401328
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
CID 158320341
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid?
The IUPAC name of 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid (CID 169045671) is 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid.
What is the SMILES notation for 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid?
The canonical SMILES for 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid is CNC(=O)c1cc2cc3cc(C(=O)Oc4ccc(OC(=O)c5ccc6cc7cc(C(=O)O)c(C(=O)Nc8ccc(-c9ccc(NC)cc9)c(C(F)(F)F)c8)cc7cc6c5)cc4)ccc3cc2cc1C(=O)O.
What is the InChIKey of 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid?
The InChIKey is HGNMJACPHFFDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36F3N3O10/c1-59-39-9-7-28(8-10-39)43-16-11-40(27-48(43)55(56,57)58)61-50(63)45-24-38-22-34-20-32(6-4-30(34)18-36(38)26-47(45)52(66)67)54(69)71-42-14-12-41(13-15-42)70-53(68)31-5-3-29-17-35-25-46(51(64)65)44(49(62)60-2)23-37(35)21-33(29)19-31/h3-27,59H,1-2H3,(H,60,62)(H,61,63)(H,64,65)(H,66,67).
What are the key properties of 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid?
6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid has a molecular weight of 955.90 g/mol, XLogP of 11.47, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid is sourced from PubChem (CID 169045671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).