(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one

C20H25NO3 — CID 71536900

IUPAC(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
SMILESO=C(/C=C/CCC/C=C/Cc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h3,5-6,10-12,15H,1-2,4,7-9,13-14,16H2/b5-3+,10-6+
InChIKeyASCREXNTIHDRLH-YBRHCDHNSA-N
MW327.42 g/mol
LogP3.86
Rot. Bonds7

About (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one

(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one (PubChem CID 71536900) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one.

Molecular Properties

Compound Name(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
PubChem CID71536900
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
SMILESO=C(/C=C/CCC/C=C/Cc1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h3,5-6,10-12,15H,1-2,4,7-9,13-14,16H2/b5-3+,10-6+
InChIKeyASCREXNTIHDRLH-YBRHCDHNSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,9E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,9-trien-1-one
CID 71529323
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526
4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
CID 73153081
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
[(E)-3-(1,3-benzodioxol-5-yl)prop-1-enyl] acetate
CID 6440042

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one?
The IUPAC name of (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one (CID 71536900) is (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one.
What is the SMILES notation for (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one?
The canonical SMILES for (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one is O=C(/C=C/CCC/C=C/Cc1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one?
The InChIKey is ASCREXNTIHDRLH-YBRHCDHNSA-N. The full InChI is InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h3,5-6,10-12,15H,1-2,4,7-9,13-14,16H2/b5-3+,10-6+.
What are the key properties of (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one?
(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one has a molecular weight of 327.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one is sourced from PubChem (CID 71536900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).