1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid

C23H21ClO11 — CID 90281183

IUPAC1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCl.O=C(O)c1ccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H10O11.C5H11Cl/c19-13(20)7-1-3-9(11(5-7)15(23)24)17(27)29-18(28)10-4-2-8(14(21)22)6-12(10)16(25)26;1-2-3-4-5-6/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2-5H2,1H3
InChIKeyUZHAFXFDFYCTFY-UHFFFAOYSA-N
MW508.86 g/mol
LogP3.89
Rot. Bonds9

About 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid

1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid (PubChem CID 90281183) has the molecular formula C23H21ClO11 and a molecular weight of 508.86 g/mol. Its IUPAC name is 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
PubChem CID90281183
Molecular FormulaC23H21ClO11
Molecular Weight508.86 g/mol
Exact Mass508.08
IUPAC Name1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCl.O=C(O)c1ccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H10O11.C5H11Cl/c19-13(20)7-1-3-9(11(5-7)15(23)24)17(27)29-18(28)10-4-2-8(14(21)22)6-12(10)16(25)26;1-2-3-4-5-6/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2-5H2,1H3
InChIKeyUZHAFXFDFYCTFY-UHFFFAOYSA-N
XLogP3.89
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
2-pentoxyterephthalic acid
CID 86182031
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-octadecoxyterephthalic acid
CID 142668937
4-decoxycarbonylphthalic acid
CID 22757980
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
2-heptadecylterephthalic acid
CID 19597057

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid (CID 90281183) is 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid is CCCCCCl.O=C(O)c1ccc(C(=O)OC(=O)c2ccc(C(=O)O)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
The InChIKey is UZHAFXFDFYCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O11.C5H11Cl/c19-13(20)7-1-3-9(11(5-7)15(23)24)17(27)29-18(28)10-4-2-8(14(21)22)6-12(10)16(25)26;1-2-3-4-5-6/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2-5H2,1H3.
What are the key properties of 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid?
1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid has a molecular weight of 508.86 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 90281183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).