4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid

C64H59N2O15P — CID 161475215

IUPAC4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(/C(=C/c3ccc(O)cc3)OP(=O)(O)O)C=CC12.Cc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(C(=O)Cc3ccc(O)cc3)C=CC12
InChIInChI=1S/C32H30NO9P.C32H29NO6/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20;1-18-14-22(31(36)37)15-19(2)30(18)39-32(38)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(35)16-20-8-11-23(34)12-9-20/h4-17,25,27,29,34H,1-3H3,(H,35,36)(H2,38,39,40);4-15,17,25,27,29,34H,16H2,1-3H3,(H,36,37)/b28-16-;
InChIKeyWDPWFGKRGXQYGK-JCDSVUNTSA-N
MW1127.15 g/mol
LogP10.62
Rot. Bonds13

About 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid

4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid (PubChem CID 161475215) has the molecular formula C64H59N2O15P and a molecular weight of 1127.15 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid
PubChem CID161475215
Molecular FormulaC64H59N2O15P
Molecular Weight1127.15 g/mol
Exact Mass1126.37
IUPAC Name4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(/C(=C/c3ccc(O)cc3)OP(=O)(O)O)C=CC12.Cc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(C(=O)Cc3ccc(O)cc3)C=CC12
InChIInChI=1S/C32H30NO9P.C32H29NO6/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20;1-18-14-22(31(36)37)15-19(2)30(18)39-32(38)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(35)16-20-8-11-23(34)12-9-20/h4-17,25,27,29,34H,1-3H3,(H,35,36)(H2,38,39,40);4-15,17,25,27,29,34H,16H2,1-3H3,(H,36,37)/b28-16-;
InChIKeyWDPWFGKRGXQYGK-JCDSVUNTSA-N
XLogP10.62
TPSA257.97 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.15
LogP ≤ 510.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid with MolForge

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Related Compounds

[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium
CID 21043500
dichloromethane;(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate;(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;methane;methylsulfanylmethane;methyl trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 162172631
4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)
CID 158975462
4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 21043490
4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 72649326
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
CID 58704028
4-[9-(2,6-dimethyl-4-phenylmethoxycarbonylphenoxy)carbonyl-3-[2-(4-methoxyphenyl)ethenyl]-9H-acridin-10-yl]butane-1-sulfonic acid
CID 173123743
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 65478013
(E)-2-acetamido-3-(3-ethyl-5-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 68674933
4-[3-(2-methoxyphenyl)prop-1-enyl]phenol;oxalic acid
CID 159607739
[2,6-dimethyl-4-[(E)-3-oxo-4-phenylbut-1-enyl]phenyl] acetate
CID 147597388

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid (CID 161475215) is 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(/C(=C/c3ccc(O)cc3)OP(=O)(O)O)C=CC12.Cc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(C(=O)Cc3ccc(O)cc3)C=CC12.
What is the InChIKey of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid?
The InChIKey is WDPWFGKRGXQYGK-JCDSVUNTSA-N. The full InChI is InChI=1S/C32H30NO9P.C32H29NO6/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20;1-18-14-22(31(36)37)15-19(2)30(18)39-32(38)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(35)16-20-8-11-23(34)12-9-20/h4-17,25,27,29,34H,1-3H3,(H,35,36)(H2,38,39,40);4-15,17,25,27,29,34H,16H2,1-3H3,(H,36,37)/b28-16-;.
What are the key properties of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid?
4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid has a molecular weight of 1127.15 g/mol, XLogP of 10.62, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 161475215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).