3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid

C26H26O4 — CID 57284286

IUPAC3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(C(=O)O)cc(-c4ccc(C(=O)O)cc4)cc3cc21
InChIInChI=1S/C26H26O4/c1-25(2)9-10-26(3,4)22-14-19-18(13-21(22)25)11-17(12-20(19)24(29)30)15-5-7-16(8-6-15)23(27)28/h5-8,11-14H,9-10H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyQNXBUCGGVVAQKQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.25
Rot. Bonds3

About 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid

3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid (PubChem CID 57284286) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
PubChem CID57284286
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(C(=O)O)cc(-c4ccc(C(=O)O)cc4)cc3cc21
InChIInChI=1S/C26H26O4/c1-25(2)9-10-26(3,4)22-14-19-18(13-21(22)25)11-17(12-20(19)24(29)30)15-5-7-16(8-6-15)23(27)28/h5-8,11-14H,9-10H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyQNXBUCGGVVAQKQ-UHFFFAOYSA-N
XLogP6.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
CID 57279387
4-(5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carbonyl)benzoic acid
CID 18615013
ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
CID 54363444
4-[hydroxy-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-1-yl)methyl]benzoic acid
CID 18614954
4-(1,6,6,9,9-pentamethyl-4-oxo-7,8-dihydrobenzo[g]quinolin-2-yl)benzoic acid
CID 10475462
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrazol-1-yl]benzoic acid
CID 18990023
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)benzoic acid
CID 54058308
4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid
CID 18989942
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid?
The IUPAC name of 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid (CID 57284286) is 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid.
What is the SMILES notation for 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid?
The canonical SMILES for 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid is CC1(C)CCC(C)(C)c2cc3c(C(=O)O)cc(-c4ccc(C(=O)O)cc4)cc3cc21.
What is the InChIKey of 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid?
The InChIKey is QNXBUCGGVVAQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-25(2)9-10-26(3,4)22-14-19-18(13-21(22)25)11-17(12-20(19)24(29)30)15-5-7-16(8-6-15)23(27)28/h5-8,11-14H,9-10H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid?
3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid is sourced from PubChem (CID 57284286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).