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'}

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Related Compounds

ethyl 7-(3-chloropropoxy)-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 10337343
3-[7-[3-(4-carbamoyl-3-methoxy-2-prop-2-enylphenoxy)propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 15341850
6-(1-hydroxyethyl)-3-[3-[[2-(hydroxymethyl)-8-propyl-3,4-dihydro-2H-chromen-7-yl]oxy]propoxy]-2-propylphenol
CID 14882984
ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 129390994
methyl 7-[3-[4-(2-chloroacetyl)-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 10030026
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 3-[2-(3-ethoxy-3-oxopropyl)-4-oxo-8-propyl-7-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]-3H-chromen-2-yl]propanoate
CID 15157459
3-[6-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(methylcarbamoyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 22943552
7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 15341810
3-[7-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-4-hydroxy-8-propyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 19835277
[7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate
CID 67792009
methyl 7-[3-[4-[3-(dimethylamino)prop-2-enoyl]-3-methoxy-2-propylphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylate
CID 67948023

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).