4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid

C27H36O4 — CID 10137188

IUPAC4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid
SMILESCCCCCC(COc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C27H36O4/c1-6-7-8-9-21(17-30-22-13-10-19(11-14-22)25(28)29)20-12-15-24-23(16-20)26(2,3)18-27(4,5)31-24/h10-16,21H,6-9,17-18H2,1-5H3,(H,28,29)
InChIKeyDWAMPLHQCKUNEV-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.97
Rot. Bonds9

About 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid

4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid (PubChem CID 10137188) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid
PubChem CID10137188
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid
SMILESCCCCCC(COc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)O2
InChIInChI=1S/C27H36O4/c1-6-7-8-9-21(17-30-22-13-10-19(11-14-22)25(28)29)20-12-15-24-23(16-20)26(2,3)18-27(4,5)31-24/h10-16,21H,6-9,17-18H2,1-5H3,(H,28,29)
InChIKeyDWAMPLHQCKUNEV-UHFFFAOYSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)heptoxy]benzoic acid
CID 10294971
4-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)heptanoyloxy]benzoic acid
CID 18177856
4-[2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid;methane
CID 158915208
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
4-[3-pyridin-3-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propoxy]benzoic acid
CID 10275241
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
4-(2-butoxypropoxy)benzoic acid
CID 150329257
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453
4-[1-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)hexyl]benzoic acid
CID 67854194
5-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]pyrimidin-2-yl]heptanoic acid
CID 67789349
ethane;4-octoxybenzoic acid
CID 144740890

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid?
The IUPAC name of 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid (CID 10137188) is 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid is CCCCCC(COc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)O2.
What is the InChIKey of 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid?
The InChIKey is DWAMPLHQCKUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-6-7-8-9-21(17-30-22-13-10-19(11-14-22)25(28)29)20-12-15-24-23(16-20)26(2,3)18-27(4,5)31-24/h10-16,21H,6-9,17-18H2,1-5H3,(H,28,29).
What are the key properties of 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid?
4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid has a molecular weight of 424.58 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)heptoxy]benzoic acid is sourced from PubChem (CID 10137188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).