2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H22ClNO5 — CID 4276082

IUPAC2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCCOc1ccccc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C29H22ClNO5/c30-22-6-2-4-8-24(22)33-13-14-34-29(32)27-20-5-1-3-7-23(20)31-28-19(10-11-21(27)28)15-18-9-12-25-26(16-18)36-17-35-25/h1-9,12,15-16H,10-11,13-14,17H2
InChIKeyWYJATRMZRMAFOW-UHFFFAOYSA-N
MW499.95 g/mol
LogP6.34
Rot. Bonds6

About 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4276082) has the molecular formula C29H22ClNO5 and a molecular weight of 499.95 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID4276082
Molecular FormulaC29H22ClNO5
Molecular Weight499.95 g/mol
Exact Mass499.12
IUPAC Name2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCCOc1ccccc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C29H22ClNO5/c30-22-6-2-4-8-24(22)33-13-14-34-29(32)27-20-5-1-3-7-23(20)31-28-19(10-11-21(27)28)15-18-9-12-25-26(16-18)36-17-35-25/h1-9,12,15-16H,10-11,13-14,17H2
InChIKeyWYJATRMZRMAFOW-UHFFFAOYSA-N
XLogP6.34
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.95
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5027139
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409462
[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3972575
N,N-dimethylformamide;[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 73242998
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409139
2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3276166
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5133073
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41287529
3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 76859124
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6247599
[2-(2,6-dimethylanilino)-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945273
2-(4-methylphenoxy)ethyl 3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3367571

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4276082) is 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCCOc1ccccc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is WYJATRMZRMAFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO5/c30-22-6-2-4-8-24(22)33-13-14-34-29(32)27-20-5-1-3-7-23(20)31-28-19(10-11-21(27)28)15-18-9-12-25-26(16-18)36-17-35-25/h1-9,12,15-16H,10-11,13-14,17H2.
What are the key properties of 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 499.95 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4276082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).