1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid

C20H23O5P — CID 174549917

IUPAC1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid
SMILESCCOP(C)(O)(OCC)c1cccc2cc3ccccc3c(C(=O)O)c12
InChIInChI=1S/C20H23O5P/c1-4-24-26(3,23,25-5-2)17-12-8-10-15-13-14-9-6-7-11-16(14)19(18(15)17)20(21)22/h6-13,23H,4-5H2,1-3H3,(H,21,22)
InChIKeyVJDWSIHSMGNVPS-UHFFFAOYSA-N
MW374.37 g/mol
LogP4.31
Rot. Bonds6

About 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid

1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid (PubChem CID 174549917) has the molecular formula C20H23O5P and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid.

Molecular Properties

Compound Name1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid
PubChem CID174549917
Molecular FormulaC20H23O5P
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid
SMILESCCOP(C)(O)(OCC)c1cccc2cc3ccccc3c(C(=O)O)c12
InChIInChI=1S/C20H23O5P/c1-4-24-26(3,23,25-5-2)17-12-8-10-15-13-14-9-6-7-11-16(14)19(18(15)17)20(21)22/h6-13,23H,4-5H2,1-3H3,(H,21,22)
InChIKeyVJDWSIHSMGNVPS-UHFFFAOYSA-N
XLogP4.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

anthracene-1,9-dicarboxylic acid
CID 13155838
anthracene-9-carboxylic acid;trichloro(ethyl)silane
CID 87654089
anthracene-9-carboxylic acid;dibromo(butyl)silane
CID 173129114
1-(1-hydroxyanthracen-9-yl)ethanone
CID 21140475
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
1-anthracen-9-ylhexadecan-1-one
CID 134887627
3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid
CID 87528868
2-borononaphthalene-1-carboxylic acid
CID 67024077
2-butylanthracene-1-carboxylic acid
CID 14598495
3-amino-2-methylnaphthalene-1-carboxylic acid
CID 154166226
1-anthracen-9-yl-4-bromobutan-1-one
CID 146005094

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid?
The IUPAC name of 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid (CID 174549917) is 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid.
What is the SMILES notation for 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid?
The canonical SMILES for 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid is CCOP(C)(O)(OCC)c1cccc2cc3ccccc3c(C(=O)O)c12.
What is the InChIKey of 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid?
The InChIKey is VJDWSIHSMGNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O5P/c1-4-24-26(3,23,25-5-2)17-12-8-10-15-13-14-9-6-7-11-16(14)19(18(15)17)20(21)22/h6-13,23H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid?
1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid is sourced from PubChem (CID 174549917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).