4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid

C43H41NO8S — CID 173123743

IUPAC4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid
SMILESCOc1ccc(C=Cc2ccc3c(c2)N(CCCCS(=O)(=O)O)c2ccccc2C3C(=O)Oc2c(C)cc(C(=O)OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C43H41NO8S/c1-29-25-34(42(45)51-28-33-11-5-4-6-12-33)26-30(2)41(29)52-43(46)40-36-13-7-8-14-38(36)44(23-9-10-24-53(47,48)49)39-27-32(19-22-37(39)40)16-15-31-17-20-35(50-3)21-18-31/h4-8,11-22,25-27,40H,9-10,23-24,28H2,1-3H3,(H,47,48,49)
InChIKeyAAWACECBJZMRCO-UHFFFAOYSA-N
MW731.87 g/mol
LogP8.70
Rot. Bonds13

About 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid

4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid (PubChem CID 173123743) has the molecular formula C43H41NO8S and a molecular weight of 731.87 g/mol. Its IUPAC name is 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid
PubChem CID173123743
Molecular FormulaC43H41NO8S
Molecular Weight731.87 g/mol
Exact Mass731.26
IUPAC Name4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid
SMILESCOc1ccc(C=Cc2ccc3c(c2)N(CCCCS(=O)(=O)O)c2ccccc2C3C(=O)Oc2c(C)cc(C(=O)OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C43H41NO8S/c1-29-25-34(42(45)51-28-33-11-5-4-6-12-33)26-30(2)41(29)52-43(46)40-36-13-7-8-14-38(36)44(23-9-10-24-53(47,48)49)39-27-32(19-22-37(39)40)16-15-31-17-20-35(50-3)21-18-31/h4-8,11-22,25-27,40H,9-10,23-24,28H2,1-3H3,(H,47,48,49)
InChIKeyAAWACECBJZMRCO-UHFFFAOYSA-N
XLogP8.70
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.87
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 3-acetyloxybenzoate
CID 11334719
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
(4-methoxyphenyl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16578218
benzyl 6-methoxy-2-methylquinoline-4-carboxylate
CID 164676582
benzyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylbenzoate
CID 57431985
6-[(4-methoxyphenyl)methoxy]-6-oxohexane-1-sulfonic acid
CID 139989016
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
CID 18683369
ethyl acetate;ethyl 4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 90757798
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
CID 11619895
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid (CID 173123743) is 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid is COc1ccc(C=Cc2ccc3c(c2)N(CCCCS(=O)(=O)O)c2ccccc2C3C(=O)Oc2c(C)cc(C(=O)OCc3ccccc3)cc2C)cc1.
What is the InChIKey of 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid?
The InChIKey is AAWACECBJZMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41NO8S/c1-29-25-34(42(45)51-28-33-11-5-4-6-12-33)26-30(2)41(29)52-43(46)40-36-13-7-8-14-38(36)44(23-9-10-24-53(47,48)49)39-27-32(19-22-37(39)40)16-15-31-17-20-35(50-3)21-18-31/h4-8,11-22,25-27,40H,9-10,23-24,28H2,1-3H3,(H,47,48,49).
What are the key properties of 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid?
4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid has a molecular weight of 731.87 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid is sourced from PubChem (CID 173123743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).