2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H16Cl2O4 — CID 159649877

IUPAC2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(CCl)C(C(=O)O)=CC(Cc2ccc(Cl)cc2)=CC1C(=O)O
InChIInChI=1S/C17H16Cl2O4/c1-17(9-18)13(15(20)21)7-11(8-14(17)16(22)23)6-10-2-4-12(19)5-3-10/h2-5,7-8,13H,6,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyXZXVONSUCVLUPC-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.78
Rot. Bonds5

About 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 159649877) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID159649877
Molecular FormulaC17H16Cl2O4
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(CCl)C(C(=O)O)=CC(Cc2ccc(Cl)cc2)=CC1C(=O)O
InChIInChI=1S/C17H16Cl2O4/c1-17(9-18)13(15(20)21)7-11(8-14(17)16(22)23)6-10-2-4-12(19)5-3-10/h2-5,7-8,13H,6,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyXZXVONSUCVLUPC-UHFFFAOYSA-N
XLogP3.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168804
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
N'-(2-chloroacetyl)-2-(4-chlorophenyl)acetohydrazide
CID 82121554
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 40600346
4-chlorobenzoic acid;fluoromethane
CID 174932068
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633
4-[(4-chlorophenyl)methyl]-2-hydroxycyclohepta-2,4,6-triene-1-carbaldehyde
CID 174717809
3-[(4-chlorophenyl)methyl]-5-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 94968824

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 159649877) is 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(CCl)C(C(=O)O)=CC(Cc2ccc(Cl)cc2)=CC1C(=O)O.
What is the InChIKey of 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is XZXVONSUCVLUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O4/c1-17(9-18)13(15(20)21)7-11(8-14(17)16(22)23)6-10-2-4-12(19)5-3-10/h2-5,7-8,13H,6,9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 355.22 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[(4-chlorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 159649877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).