3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid

C41H38O6 — CID 102019415

IUPAC3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
SMILESCCCCCCC#CC#Cc1ccc(OC(=O)c2cc(C(=O)O)cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)c2)cc1
InChIInChI=1S/C41H38O6/c1-3-5-7-9-11-13-15-17-19-32-21-25-37(26-22-32)46-40(44)35-29-34(39(42)43)30-36(31-35)41(45)47-38-27-23-33(24-28-38)20-18-16-14-12-10-8-6-4-2/h21-31H,3-12H2,1-2H3,(H,42,43)
InChIKeyBOLUTTBTLQQBCF-UHFFFAOYSA-N
MW626.75 g/mol
LogP8.47
Rot. Bonds13

About 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid

3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid (PubChem CID 102019415) has the molecular formula C41H38O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
PubChem CID102019415
Molecular FormulaC41H38O6
Molecular Weight626.75 g/mol
Exact Mass626.27
IUPAC Name3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid
SMILESCCCCCCC#CC#Cc1ccc(OC(=O)c2cc(C(=O)O)cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)c2)cc1
InChIInChI=1S/C41H38O6/c1-3-5-7-9-11-13-15-17-19-32-21-25-37(26-22-32)46-40(44)35-29-34(39(42)43)30-36(31-35)41(45)47-38-27-23-33(24-28-38)20-18-16-14-12-10-8-6-4-2/h21-31H,3-12H2,1-2H3,(H,42,43)
InChIKeyBOLUTTBTLQQBCF-UHFFFAOYSA-N
XLogP8.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
CID 101061164
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
4-hexadeca-1,3-diynylbenzoate
CID 102596617
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
12-hydroxydodeca-5,7-diynyl 4-[4-[4-(4-pentoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19940093

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid?
The IUPAC name of 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid (CID 102019415) is 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid.
What is the SMILES notation for 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid?
The canonical SMILES for 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid is CCCCCCC#CC#Cc1ccc(OC(=O)c2cc(C(=O)O)cc(C(=O)Oc3ccc(C#CC#CCCCCCC)cc3)c2)cc1.
What is the InChIKey of 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid?
The InChIKey is BOLUTTBTLQQBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O6/c1-3-5-7-9-11-13-15-17-19-32-21-25-37(26-22-32)46-40(44)35-29-34(39(42)43)30-36(31-35)41(45)47-38-27-23-33(24-28-38)20-18-16-14-12-10-8-6-4-2/h21-31H,3-12H2,1-2H3,(H,42,43).
What are the key properties of 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid?
3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid has a molecular weight of 626.75 g/mol, XLogP of 8.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-deca-1,3-diynylphenoxy)carbonyl]benzoic acid is sourced from PubChem (CID 102019415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).