4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid

C32H42O8 — CID 70281373

IUPAC4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid
SMILESC=CCC1CC=C2C(=O)CCCC2=C1OCCCCCOc1cccc(OCCCC(=O)O)c1CCC(=O)OC
InChIInChI=1S/C32H42O8/c1-3-10-23-16-17-24-25(11-7-12-27(24)33)32(23)40-21-6-4-5-20-38-28-13-8-14-29(39-22-9-15-30(34)35)26(28)18-19-31(36)37-2/h3,8,13-14,17,23H,1,4-7,9-12,15-16,18-22H2,2H3,(H,34,35)
InChIKeyAUXJGAGATUDBTQ-UHFFFAOYSA-N
MW554.68 g/mol
LogP6.13
Rot. Bonds18

About 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid

4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid (PubChem CID 70281373) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid
PubChem CID70281373
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid
SMILESC=CCC1CC=C2C(=O)CCCC2=C1OCCCCCOc1cccc(OCCCC(=O)O)c1CCC(=O)OC
InChIInChI=1S/C32H42O8/c1-3-10-23-16-17-24-25(11-7-12-27(24)33)32(23)40-21-6-4-5-20-38-28-13-8-14-29(39-22-9-15-30(34)35)26(28)18-19-31(36)37-2/h3,8,13-14,17,23H,1,4-7,9-12,15-16,18-22H2,2H3,(H,34,35)
InChIKeyAUXJGAGATUDBTQ-UHFFFAOYSA-N
XLogP6.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenoxy]butanoate
CID 22089212
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
methyl 4-[2-(3-methoxy-3-oxopropyl)-3-[6-(4-oxo-8-prop-2-enylchromen-7-yl)oxyhexyl]phenoxy]butanoate
CID 54122061
3-[2-(9-methoxy-9-oxononoxy)-6-(6-methylsulfonyloxyhexyl)phenyl]propanoic acid
CID 19922050
methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate
CID 67592058
methyl 3-[2-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-4-oxobutoxy]phenyl]propanoate
CID 22089193
6-[2-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 150742680
methyl 4-[3-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexyl]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 54160555
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 91092555

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid?
The IUPAC name of 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid (CID 70281373) is 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid is C=CCC1CC=C2C(=O)CCCC2=C1OCCCCCOc1cccc(OCCCC(=O)O)c1CCC(=O)OC.
What is the InChIKey of 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid?
The InChIKey is AUXJGAGATUDBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O8/c1-3-10-23-16-17-24-25(11-7-12-27(24)33)32(23)40-21-6-4-5-20-38-28-13-8-14-29(39-22-9-15-30(34)35)26(28)18-19-31(36)37-2/h3,8,13-14,17,23H,1,4-7,9-12,15-16,18-22H2,2H3,(H,34,35).
What are the key properties of 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid?
4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid has a molecular weight of 554.68 g/mol, XLogP of 6.13, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid is sourced from PubChem (CID 70281373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).