4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid

C44H42O8 — CID 139962404

IUPAC4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C(c2ccc(C(c3cc(C)c(C(=O)O)c(C)c3)c3cc(C)c(C(=O)O)c(C)c3)cc2)c2cc(C)c(C(=O)O)c(C)c2)cc(C)c1C(=O)O
InChIInChI=1S/C44H42O8/c1-21-13-31(14-22(2)35(21)41(45)46)39(32-15-23(3)36(42(47)48)24(4)16-32)29-9-11-30(12-10-29)40(33-17-25(5)37(43(49)50)26(6)18-33)34-19-27(7)38(44(51)52)28(8)20-34/h9-20,39-40H,1-8H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyVXPZQXDYNKKUEI-UHFFFAOYSA-N
MW698.81 g/mol
LogP9.31
Rot. Bonds10

About 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid

4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid (PubChem CID 139962404) has the molecular formula C44H42O8 and a molecular weight of 698.81 g/mol. Its IUPAC name is 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
PubChem CID139962404
Molecular FormulaC44H42O8
Molecular Weight698.81 g/mol
Exact Mass698.29
IUPAC Name4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(C(c2ccc(C(c3cc(C)c(C(=O)O)c(C)c3)c3cc(C)c(C(=O)O)c(C)c3)cc2)c2cc(C)c(C(=O)O)c(C)c2)cc(C)c1C(=O)O
InChIInChI=1S/C44H42O8/c1-21-13-31(14-22(2)35(21)41(45)46)39(32-15-23(3)36(42(47)48)24(4)16-32)29-9-11-30(12-10-29)40(33-17-25(5)37(43(49)50)26(6)18-33)34-19-27(7)38(44(51)52)28(8)20-34/h9-20,39-40H,1-8H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyVXPZQXDYNKKUEI-UHFFFAOYSA-N
XLogP9.31
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 139751325
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 70531085
1,2,3-trimethyl-5-[(4-methylphenyl)-(3,4,5-trimethylphenyl)methyl]benzene
CID 59749663
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane
CID 139145272
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
2-chloro-6-methyl-4-phenylbenzoic acid
CID 140590152
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
CID 169285899
4-[[4-[bis(4-hydroxy-3-methyl-5-phenylphenyl)methyl]phenyl]-(4-hydroxy-3-methyl-5-phenylphenyl)methyl]-2-methyl-6-phenylphenol
CID 139962444

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid (CID 139962404) is 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid is Cc1cc(C(c2ccc(C(c3cc(C)c(C(=O)O)c(C)c3)c3cc(C)c(C(=O)O)c(C)c3)cc2)c2cc(C)c(C(=O)O)c(C)c2)cc(C)c1C(=O)O.
What is the InChIKey of 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid?
The InChIKey is VXPZQXDYNKKUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O8/c1-21-13-31(14-22(2)35(21)41(45)46)39(32-15-23(3)36(42(47)48)24(4)16-32)29-9-11-30(12-10-29)40(33-17-25(5)37(43(49)50)26(6)18-33)34-19-27(7)38(44(51)52)28(8)20-34/h9-20,39-40H,1-8H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid?
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid has a molecular weight of 698.81 g/mol, XLogP of 9.31, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 139962404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).