3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid

C25H29NO4 — CID 23301329

IUPAC3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCC=C2c3ccccc3OCOc3ccccc32)CC1
InChIInChI=1S/C25H29NO4/c27-25(28)12-11-19-13-16-26(17-14-19)15-5-8-20-21-6-1-3-9-23(21)29-18-30-24-10-4-2-7-22(20)24/h1-4,6-10,19H,5,11-18H2,(H,27,28)
InChIKeyRXMQPKHDYDSCMQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.81
Rot. Bonds6

About 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid

3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid (PubChem CID 23301329) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid
PubChem CID23301329
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(CCC=C2c3ccccc3OCOc3ccccc32)CC1
InChIInChI=1S/C25H29NO4/c27-25(28)12-11-19-13-16-26(17-14-19)15-5-8-20-21-6-1-3-9-23(21)29-18-30-24-10-4-2-7-22(20)24/h1-4,6-10,19H,5,11-18H2,(H,27,28)
InChIKeyRXMQPKHDYDSCMQ-UHFFFAOYSA-N
XLogP4.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]pentanoic acid
CID 23301330
3-[1-(3-xanthen-9-ylidenepropyl)piperidin-4-yl]propanoic acid
CID 23301333
3-[1-[3-(10H-anthracen-9-ylidene)propyl]pyrrolidin-3-yl]propanoic acid
CID 23301332
3-[1-[3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidin-4-yl]propanoic acid
CID 54315756
[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
CID 70100789
4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid
CID 23301319
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19880301
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
1-(2-benzo[d][1,3]benzodioxocin-5-ylideneethyl)piperidine-3-carboxylic acid
CID 50852373
1-[3-(3-chlorobenzo[d][1,3]benzodioxocin-5-ylidene)propyl]-4-methylpiperazine
CID 70101507
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid (CID 23301329) is 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(CCC=C2c3ccccc3OCOc3ccccc32)CC1.
What is the InChIKey of 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid?
The InChIKey is RXMQPKHDYDSCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c27-25(28)12-11-19-13-16-26(17-14-19)15-5-8-20-21-6-1-3-9-23(21)29-18-30-24-10-4-2-7-22(20)24/h1-4,6-10,19H,5,11-18H2,(H,27,28).
What are the key properties of 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid?
3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 23301329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).