ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate

C20H29ClO4 — CID 15341793

IUPACethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCCCc1c(OCCCCl)ccc2c1OC(CCC(=O)OCC)CC2
InChIInChI=1S/C20H29ClO4/c1-3-6-17-18(24-14-5-13-21)11-8-15-7-9-16(25-20(15)17)10-12-19(22)23-4-2/h8,11,16H,3-7,9-10,12-14H2,1-2H3
InChIKeyWROLPXDRNIOFHS-UHFFFAOYSA-N
MW368.90 g/mol
LogP4.68
Rot. Bonds10

About ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate

ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 15341793) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID15341793
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Nameethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCCCc1c(OCCCCl)ccc2c1OC(CCC(=O)OCC)CC2
InChIInChI=1S/C20H29ClO4/c1-3-6-17-18(24-14-5-13-21)11-8-15-7-9-16(25-20(15)17)10-12-19(22)23-4-2/h8,11,16H,3-7,9-10,12-14H2,1-2H3
InChIKeyWROLPXDRNIOFHS-UHFFFAOYSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.90
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 15341793) is ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate is CCCc1c(OCCCCl)ccc2c1OC(CCC(=O)OCC)CC2.
What is the InChIKey of ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is WROLPXDRNIOFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-3-6-17-18(24-14-5-13-21)11-8-15-7-9-16(25-20(15)17)10-12-19(22)23-4-2/h8,11,16H,3-7,9-10,12-14H2,1-2H3.
What are the key properties of ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate?
ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 368.90 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 15341793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).