ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

C24H31ClN2O3 — CID 166058978

IUPACethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCCCC[C@H]1[C@@H](C(=O)OCC)Nc2ccc(OC)cc2[C@@H]1Nc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3/c1-4-6-7-8-19-22(26-17-11-9-16(25)10-12-17)20-15-18(29-3)13-14-21(20)27-23(19)24(28)30-5-2/h9-15,19,22-23,26-27H,4-8H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyNFCFMGAHBZXQAZ-PTUXOGIPSA-N
MW430.98 g/mol
LogP6.06
Rot. Bonds9

About ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate

ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 166058978) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID166058978
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Nameethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCCCCC[C@H]1[C@@H](C(=O)OCC)Nc2ccc(OC)cc2[C@@H]1Nc1ccc(Cl)cc1
InChIInChI=1S/C24H31ClN2O3/c1-4-6-7-8-19-22(26-17-11-9-16(25)10-12-17)20-15-18(29-3)13-14-21(20)27-23(19)24(28)30-5-2/h9-15,19,22-23,26-27H,4-8H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyNFCFMGAHBZXQAZ-PTUXOGIPSA-N
XLogP6.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 166058978) is ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is CCCCC[C@H]1[C@@H](C(=O)OCC)Nc2ccc(OC)cc2[C@@H]1Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is NFCFMGAHBZXQAZ-PTUXOGIPSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-4-6-7-8-19-22(26-17-11-9-16(25)10-12-17)20-15-18(29-3)13-14-21(20)27-23(19)24(28)30-5-2/h9-15,19,22-23,26-27H,4-8H2,1-3H3/t19-,22-,23+/m1/s1.
What are the key properties of ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate?
ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 430.98 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-4-(4-chloroanilino)-6-methoxy-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 166058978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).