2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane

C22H31NO3 — CID 142981341

IUPAC2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane
SMILESC/C=C\C=C1/COC2=C(C=CCC2)C1=C1CCN(CC(=O)O)CC1.CC
InChIInChI=1S/C20H25NO3.C2H6/c1-2-3-6-16-14-24-18-8-5-4-7-17(18)20(16)15-9-11-21(12-10-15)13-19(22)23;1-2/h2-4,6-7H,5,8-14H2,1H3,(H,22,23);1-2H3/b3-2-,16-6+;
InChIKeyDHWGWPLGTFHCOI-RTUQOMAWSA-N
MW357.49 g/mol
LogP4.63
Rot. Bonds3

About 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane

2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane (PubChem CID 142981341) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane
PubChem CID142981341
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane
SMILESC/C=C\C=C1/COC2=C(C=CCC2)C1=C1CCN(CC(=O)O)CC1.CC
InChIInChI=1S/C20H25NO3.C2H6/c1-2-3-6-16-14-24-18-8-5-4-7-17(18)20(16)15-9-11-21(12-10-15)13-19(22)23;1-2/h2-4,6-7H,5,8-14H2,1H3,(H,22,23);1-2H3/b3-2-,16-6+;
InChIKeyDHWGWPLGTFHCOI-RTUQOMAWSA-N
XLogP4.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane?
The IUPAC name of 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane (CID 142981341) is 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane.
What is the SMILES notation for 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane?
The canonical SMILES for 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane is C/C=C\C=C1/COC2=C(C=CCC2)C1=C1CCN(CC(=O)O)CC1.CC.
What is the InChIKey of 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane?
The InChIKey is DHWGWPLGTFHCOI-RTUQOMAWSA-N. The full InChI is InChI=1S/C20H25NO3.C2H6/c1-2-3-6-16-14-24-18-8-5-4-7-17(18)20(16)15-9-11-21(12-10-15)13-19(22)23;1-2/h2-4,6-7H,5,8-14H2,1H3,(H,22,23);1-2H3/b3-2-,16-6+;.
What are the key properties of 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane?
2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane has a molecular weight of 357.49 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid;ethane is sourced from PubChem (CID 142981341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).