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

C20H25NO3 — CID 142981342

IUPAC2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid
SMILESC/C=C\C=C1/COC2=C(C=CCC2)C1=C1CCN(CC(=O)O)CC1
InChIInChI=1S/C20H25NO3/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/h2-4,6-7H,5,8-14H2,1H3,(H,22,23)/b3-2-,16-6+
InChIKeyQJNWBPQTSUBALR-VFXSIXJUSA-N
MW327.42 g/mol
LogP3.60
Rot. Bonds3

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

2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid (PubChem CID 142981342) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid
PubChem CID142981342
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid
SMILESC/C=C\C=C1/COC2=C(C=CCC2)C1=C1CCN(CC(=O)O)CC1
InChIInChI=1S/C20H25NO3/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/h2-4,6-7H,5,8-14H2,1H3,(H,22,23)/b3-2-,16-6+
InChIKeyQJNWBPQTSUBALR-VFXSIXJUSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.60
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?
The IUPAC name of 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid (CID 142981342) is 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid is C/C=C\C=C1/COC2=C(C=CCC2)C1=C1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid?
The InChIKey is QJNWBPQTSUBALR-VFXSIXJUSA-N. The full InChI is InChI=1S/C20H25NO3/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/h2-4,6-7H,5,8-14H2,1H3,(H,22,23)/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?
2-[4-[(3Z)-3-[(Z)-but-2-enylidene]-7,8-dihydrochromen-4-ylidene]piperidin-1-yl]acetic acid has a molecular weight of 327.42 g/mol, XLogP of 3.60, 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 is sourced from PubChem (CID 142981342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).