[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium

C32H31NO9P+ — CID 21043500

IUPAC[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(/C(=C/c3ccc(O)cc3)O[P+](O)(O)O)C=CC12
InChIInChI=1S/C32H30NO9P/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/h4-17,25,27,29,38-40H,1-3H3,(H-,34,35,36)/p+1/b28-16-
InChIKeyIRGCUCVOCCDCDR-NTFVMDSBSA-O
MW604.57 g/mol
LogP5.04
Rot. Bonds7

About [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium

[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium (PubChem CID 21043500) has the molecular formula C32H31NO9P+ and a molecular weight of 604.57 g/mol. Its IUPAC name is [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium.

Molecular Properties

Compound Name[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium
PubChem CID21043500
Molecular FormulaC32H31NO9P+
Molecular Weight604.57 g/mol
Exact Mass604.17
IUPAC Name[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(/C(=C/c3ccc(O)cc3)O[P+](O)(O)O)C=CC12
InChIInChI=1S/C32H30NO9P/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/h4-17,25,27,29,38-40H,1-3H3,(H-,34,35,36)/p+1/b28-16-
InChIKeyIRGCUCVOCCDCDR-NTFVMDSBSA-O
XLogP5.04
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.57
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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
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-[(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
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-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000
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-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
4-[(2-fluorophenyl)methoxy]-3,5-dimethylbenzoic acid
CID 28932941
phenol;1,2,4,5-tetramethylbenzene
CID 158089853
N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
4-[(E,3R)-3-hydroxy-3-(2-methylphenoxy)prop-1-enyl]phenol
CID 134405203

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium?
The IUPAC name of [(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) is [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium.
What is the SMILES notation for [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium?
The canonical SMILES for [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium is Cc1cc(C(=O)O)cc(C)c1OC(=O)C1c2ccccc2N(C)C2C=C(/C(=C/c3ccc(O)cc3)O[P+](O)(O)O)C=CC12.
What is the InChIKey of [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium?
The InChIKey is IRGCUCVOCCDCDR-NTFVMDSBSA-O. The full InChI is InChI=1S/C32H30NO9P/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/h4-17,25,27,29,38-40H,1-3H3,(H-,34,35,36)/p+1/b28-16-.
What are the key properties of [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium?
[(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium has a molecular weight of 604.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methyl-9,9a-dihydro-4aH-acridin-3-yl]-2-(4-hydroxyphenyl)ethenoxy]-trihydroxyphosphanium is sourced from PubChem (CID 21043500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).