2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C27H22ClNO3S — CID 3276166

IUPAC2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OCCOc1ccccc1Cl)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2
InChIInChI=1S/C27H22ClNO3S/c28-22-11-2-4-13-24(22)31-14-15-32-27(30)25-20-9-1-3-12-23(20)29-26-18(7-5-10-21(25)26)17-19-8-6-16-33-19/h1-4,6,8-9,11-13,16-17H,5,7,10,14-15H2
InChIKeyHGZNORRZIJWNAG-UHFFFAOYSA-N
MW476.00 g/mol
LogP7.06
Rot. Bonds6

About 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3276166) has the molecular formula C27H22ClNO3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
PubChem CID3276166
Molecular FormulaC27H22ClNO3S
Molecular Weight476.00 g/mol
Exact Mass475.10
IUPAC Name2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILESO=C(OCCOc1ccccc1Cl)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2
InChIInChI=1S/C27H22ClNO3S/c28-22-11-2-4-13-24(22)31-14-15-32-27(30)25-20-9-1-3-12-23(20)29-26-18(7-5-10-21(25)26)17-19-8-6-16-33-19/h1-4,6,8-9,11-13,16-17H,5,7,10,14-15H2
InChIKeyHGZNORRZIJWNAG-UHFFFAOYSA-N
XLogP7.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 7454716
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
[2-oxo-2-(propylamino)ethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6063072
(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3670685
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3429530
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
(2-morpholin-4-yl-2-oxoethyl) (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535444
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3910478
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3584103
2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4276082
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 3276166) is 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCCOc1ccccc1Cl)c1c2c(nc3ccccc13)C(=Cc1cccs1)CCC2.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
The InChIKey is HGZNORRZIJWNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO3S/c28-22-11-2-4-13-24(22)31-14-15-32-27(30)25-20-9-1-3-12-23(20)29-26-18(7-5-10-21(25)26)17-19-8-6-16-33-19/h1-4,6,8-9,11-13,16-17H,5,7,10,14-15H2.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?
2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 476.00 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3276166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).