ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate

C28H24Cl2N2O2 — CID 171976518

IUPACethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(NCC2c3ccccc3CCc3ccccc32)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C28H24Cl2N2O2/c1-2-34-28(33)26-15-24(27-23(30)13-19(29)14-25(27)32-26)31-16-22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,13-15,22H,2,11-12,16H2,1H3,(H,31,32)
InChIKeyZKENNFHJZQHBPS-UHFFFAOYSA-N
MW491.42 g/mol
LogP7.06
Rot. Bonds5

About ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate

ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate (PubChem CID 171976518) has the molecular formula C28H24Cl2N2O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate
PubChem CID171976518
Molecular FormulaC28H24Cl2N2O2
Molecular Weight491.42 g/mol
Exact Mass490.12
IUPAC Nameethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(NCC2c3ccccc3CCc3ccccc32)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C28H24Cl2N2O2/c1-2-34-28(33)26-15-24(27-23(30)13-19(29)14-25(27)32-26)31-16-22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,13-15,22H,2,11-12,16H2,1H3,(H,31,32)
InChIKeyZKENNFHJZQHBPS-UHFFFAOYSA-N
XLogP7.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate with MolForge

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Related Compounds

ethane;ethyl 4-amino-5,7-dichloroquinoline-2-carboxylate
CID 143442535
diethyl 5,7-dichloroquinoline-2,4-dicarboxylate
CID 19747565
ethyl 5,7-dichloro-4-[4-[(5R)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]quinoline-2-carboxylate
CID 7005308
prop-2-enyl 5,7-dichloro-4-(methylamino)quinoline-2-carboxylate
CID 67733952
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium
CID 9499479
2-(diethylamino)ethyl 5,7-dichloro-4-phenylmethoxyquinoline-2-carboxylate
CID 19735189
ethyl 6-chloro-4-(3,4-difluoroanilino)quinoline-2-carboxylate
CID 22425307
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
cyclopropylmethyl 4-chloroquinoline-2-carboxylate
CID 63839858
2-(2-ethoxycarbonylquinolin-4-yl)oxyacetic acid
CID 68600255

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate?
The IUPAC name of ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate (CID 171976518) is ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate?
The canonical SMILES for ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate is CCOC(=O)c1cc(NCC2c3ccccc3CCc3ccccc32)c2c(Cl)cc(Cl)cc2n1.
What is the InChIKey of ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate?
The InChIKey is ZKENNFHJZQHBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O2/c1-2-34-28(33)26-15-24(27-23(30)13-19(29)14-25(27)32-26)31-16-22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,13-15,22H,2,11-12,16H2,1H3,(H,31,32).
What are the key properties of ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate?
ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate has a molecular weight of 491.42 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dichloro-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylamino)quinoline-2-carboxylate is sourced from PubChem (CID 171976518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).