4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid

C33H35NO5 — CID 91234210

IUPAC4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)C(C(=O)c2ccc(C(=O)O)cc2)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C33H35NO5/c1-2-3-4-5-6-7-10-23-13-19-27(20-14-23)39-22-30(35)31(29-21-26-11-8-9-12-28(26)34-29)32(36)24-15-17-25(18-16-24)33(37)38/h8-9,11-21,31,34H,2-7,10,22H2,1H3,(H,37,38)
InChIKeyOBWLVRPVOLTQTE-UHFFFAOYSA-N
MW525.65 g/mol
LogP7.38
Rot. Bonds15

About 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid

4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid (PubChem CID 91234210) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
PubChem CID91234210
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Name4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)C(C(=O)c2ccc(C(=O)O)cc2)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C33H35NO5/c1-2-3-4-5-6-7-10-23-13-19-27(20-14-23)39-22-30(35)31(29-21-26-11-8-9-12-28(26)34-29)32(36)24-15-17-25(18-16-24)33(37)38/h8-9,11-21,31,34H,2-7,10,22H2,1H3,(H,37,38)
InChIKeyOBWLVRPVOLTQTE-UHFFFAOYSA-N
XLogP7.38
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
2-(4-octylphenoxy)acetic acid
CID 27145
1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
2-(4-nonylphenoxy)acetamide
CID 54388059
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
4-[5-carboxyoxy-2-[3-(4-octylphenoxy)-2-oxopropyl]-1H-indole-3-carbonyl]benzoic acid
CID 68729055
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
The IUPAC name of 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid (CID 91234210) is 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid.
What is the SMILES notation for 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
The canonical SMILES for 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid is CCCCCCCCc1ccc(OCC(=O)C(C(=O)c2ccc(C(=O)O)cc2)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
The InChIKey is OBWLVRPVOLTQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-2-3-4-5-6-7-10-23-13-19-27(20-14-23)39-22-30(35)31(29-21-26-11-8-9-12-28(26)34-29)32(36)24-15-17-25(18-16-24)33(37)38/h8-9,11-21,31,34H,2-7,10,22H2,1H3,(H,37,38).
What are the key properties of 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid?
4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid has a molecular weight of 525.65 g/mol, XLogP of 7.38, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-2-yl)-4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid is sourced from PubChem (CID 91234210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).