2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid

C18H13ClO4 — CID 154187172

IUPAC2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)O
InChIInChI=1S/C18H13ClO4/c19-16-12-7-3-1-5-10(12)14(9-15(17(20)21)18(22)23)11-6-2-4-8-13(11)16/h1-8,15H,9H2,(H,20,21)(H,22,23)
InChIKeyKOKAYPCGJNSJQJ-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.97
Rot. Bonds4

About 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid

2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid (PubChem CID 154187172) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid
PubChem CID154187172
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)O
InChIInChI=1S/C18H13ClO4/c19-16-12-7-3-1-5-10(12)14(9-15(17(20)21)18(22)23)11-6-2-4-8-13(11)16/h1-8,15H,9H2,(H,20,21)(H,22,23)
InChIKeyKOKAYPCGJNSJQJ-UHFFFAOYSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2,7-Dichloro-4-methyl-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44377964
6-[2-(4,7-Dichloro-2-methyl-naphthalen-1-yl)-ethyl]-4-hydroxy-tetrahydro-pyran-2-one
CID 44378368
9,10-Anthracenediyl-bis(methylene)dimalonic acid
CID 3458978
2-[4-(4-Chloro-benzyl)-7-ethyl-naphthalen-1-yl]-propionic acid
CID 44324005
4-(7-Chloro-2-phenanthryl)-2,4-dioxo-butanoic acid
CID 72543881
4-(6-Chloro-2-phenanthryl)-2,4-dioxo-butanoic acid
CID 72543882
4-(8-Chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
CID 72543883
4-(8-Chlorophenanthren-3-yl)-2,4-dioxobutanoic acid
CID 72544115
2-[7-Chloro-4-(4-chloro-benzyl)-naphthalen-1-yl]-propionic acid
CID 44323991
2-(4-Chloronaphthalen-1-yl)acetic acid
CID 302834
14-Chlorodehydroabietic acid
CID 114971
(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 168451731

Frequently Asked Questions

What is the IUPAC name of 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid (CID 154187172) is 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid is O=C(O)C(Cc1c2ccccc2c(Cl)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid?
The InChIKey is KOKAYPCGJNSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c19-16-12-7-3-1-5-10(12)14(9-15(17(20)21)18(22)23)11-6-2-4-8-13(11)16/h1-8,15H,9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid?
2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid has a molecular weight of 328.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-chloroanthracen-9-yl)methyl]propanedioic acid is sourced from PubChem (CID 154187172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).