4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid

C29H30O5 — CID 101356326

IUPAC4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3C4CC5CC3C(C1)C(C5)C4C2
InChIInChI=1S/C29H30O5/c1-33-26-7-4-17(28(32)34-18-5-2-16(3-6-18)27(30)31)11-25(26)29-12-22-19-8-15-9-20(22)24(14-29)21(10-15)23(19)13-29/h2-7,11,15,19-24H,8-10,12-14H2,1H3,(H,30,31)
InChIKeyBESPUIMLFPFJEX-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.57
Rot. Bonds5

About 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid

4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid (PubChem CID 101356326) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
PubChem CID101356326
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3C4CC5CC3C(C1)C(C5)C4C2
InChIInChI=1S/C29H30O5/c1-33-26-7-4-17(28(32)34-18-5-2-16(3-6-18)27(30)31)11-25(26)29-12-22-19-8-15-9-20(22)24(14-29)21(10-15)23(19)13-29/h2-7,11,15,19-24H,8-10,12-14H2,1H3,(H,30,31)
InChIKeyBESPUIMLFPFJEX-UHFFFAOYSA-N
XLogP5.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic 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-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
CID 66755533
CID 66755533
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
CID 67832924
4-[5-[3-(1-adamantyl)-4-methoxyphenyl]-1,2-oxazol-3-yl]benzoic acid
CID 24949107
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
4-[[2-(1-adamantyl)-4-methoxyphenyl]-hydroxymethyl]benzoic acid
CID 54535599
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
3-[3-(1-adamantyl)-4-methoxyphenyl]-2H-chromene-6-carboxylic acid
CID 67645530
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid (CID 101356326) is 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid is COc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1C12CC3C4CC5CC3C(C1)C(C5)C4C2.
What is the InChIKey of 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid?
The InChIKey is BESPUIMLFPFJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O5/c1-33-26-7-4-17(28(32)34-18-5-2-16(3-6-18)27(30)31)11-25(26)29-12-22-19-8-15-9-20(22)24(14-29)21(10-15)23(19)13-29/h2-7,11,15,19-24H,8-10,12-14H2,1H3,(H,30,31).
What are the key properties of 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid?
4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid has a molecular weight of 458.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 101356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).