2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid

C20H29NO4 — CID 18427913

IUPAC2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCCCCC3CCNCC3)ccc2O1
InChIInChI=1S/C20H29NO4/c22-20(23)14-18-5-4-16-13-17(6-7-19(16)25-18)24-12-2-1-3-15-8-10-21-11-9-15/h6-7,13,15,18,21H,1-5,8-12,14H2,(H,22,23)
InChIKeyLXNFUGBEGSEHSO-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.40
Rot. Bonds8

About 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid

2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid (PubChem CID 18427913) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid
PubChem CID18427913
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCCCCC3CCNCC3)ccc2O1
InChIInChI=1S/C20H29NO4/c22-20(23)14-18-5-4-16-13-17(6-7-19(16)25-18)24-12-2-1-3-15-8-10-21-11-9-15/h6-7,13,15,18,21H,1-5,8-12,14H2,(H,22,23)
InChIKeyLXNFUGBEGSEHSO-UHFFFAOYSA-N
XLogP3.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The IUPAC name of 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid (CID 18427913) is 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The canonical SMILES for 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid is O=C(O)CC1CCc2cc(OCCCCC3CCNCC3)ccc2O1.
What is the InChIKey of 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid?
The InChIKey is LXNFUGBEGSEHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c22-20(23)14-18-5-4-16-13-17(6-7-19(16)25-18)24-12-2-1-3-15-8-10-21-11-9-15/h6-7,13,15,18,21H,1-5,8-12,14H2,(H,22,23).
What are the key properties of 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid?
2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid has a molecular weight of 347.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-piperidin-4-ylbutoxy)-3,4-dihydro-2H-chromen-2-yl]acetic acid is sourced from PubChem (CID 18427913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).