3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid

C18H8Cl2O4 — CID 19870020

IUPAC3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(C#CC#Cc2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C18H8Cl2O4/c19-15-7-11(5-13(9-15)17(21)22)3-1-2-4-12-6-14(18(23)24)10-16(20)8-12/h5-10H,(H,21,22)(H,23,24)
InChIKeyZCPNHJHFJVHTKN-UHFFFAOYSA-N
MW359.16 g/mol
LogP3.79
Rot. Bonds2

About 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid

3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid (PubChem CID 19870020) has the molecular formula C18H8Cl2O4 and a molecular weight of 359.16 g/mol. Its IUPAC name is 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid
PubChem CID19870020
Molecular FormulaC18H8Cl2O4
Molecular Weight359.16 g/mol
Exact Mass357.98
IUPAC Name3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(C#CC#Cc2cc(Cl)cc(C(=O)O)c2)c1
InChIInChI=1S/C18H8Cl2O4/c19-15-7-11(5-13(9-15)17(21)22)3-1-2-4-12-6-14(18(23)24)10-16(20)8-12/h5-10H,(H,21,22)(H,23,24)
InChIKeyZCPNHJHFJVHTKN-UHFFFAOYSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
CID 118591984
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
3-[(3-carboxy-5-chlorophenyl)methyl]-5-chlorobenzoic acid
CID 21141210
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
3-chloro-5-(3-cyano-5-fluorophenyl)benzoic acid
CID 114020598
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid?
The IUPAC name of 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid (CID 19870020) is 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid.
What is the SMILES notation for 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid?
The canonical SMILES for 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)cc(C#CC#Cc2cc(Cl)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid?
The InChIKey is ZCPNHJHFJVHTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2O4/c19-15-7-11(5-13(9-15)17(21)22)3-1-2-4-12-6-14(18(23)24)10-16(20)8-12/h5-10H,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid?
3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid has a molecular weight of 359.16 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid is sourced from PubChem (CID 19870020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).