benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate

C30H28ClNO3 — CID 71623705

IUPACbenzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate
SMILESCOc1ccc(N2C(C(=O)OCc3ccccc3)=C[C@H](c3ccc(Cl)cc3)C3=C2CCCC3)cc1
InChIInChI=1S/C30H28ClNO3/c1-34-25-17-15-24(16-18-25)32-28-10-6-5-9-26(28)27(22-11-13-23(31)14-12-22)19-29(32)30(33)35-20-21-7-3-2-4-8-21/h2-4,7-8,11-19,27H,5-6,9-10,20H2,1H3/t27-/m1/s1
InChIKeyIAYDXTLQTDUNAT-HHHXNRCGSA-N
MW486.01 g/mol
LogP7.41
Rot. Bonds6

About benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate

benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate (PubChem CID 71623705) has the molecular formula C30H28ClNO3 and a molecular weight of 486.01 g/mol. Its IUPAC name is benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate
PubChem CID71623705
Molecular FormulaC30H28ClNO3
Molecular Weight486.01 g/mol
Exact Mass485.18
IUPAC Namebenzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate
SMILESCOc1ccc(N2C(C(=O)OCc3ccccc3)=C[C@H](c3ccc(Cl)cc3)C3=C2CCCC3)cc1
InChIInChI=1S/C30H28ClNO3/c1-34-25-17-15-24(16-18-25)32-28-10-6-5-9-26(28)27(22-11-13-23(31)14-12-22)19-29(32)30(33)35-20-21-7-3-2-4-8-21/h2-4,7-8,11-19,27H,5-6,9-10,20H2,1H3/t27-/m1/s1
InChIKeyIAYDXTLQTDUNAT-HHHXNRCGSA-N
XLogP7.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate?
The IUPAC name of benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate (CID 71623705) is benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate.
What is the SMILES notation for benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate?
The canonical SMILES for benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate is COc1ccc(N2C(C(=O)OCc3ccccc3)=C[C@H](c3ccc(Cl)cc3)C3=C2CCCC3)cc1.
What is the InChIKey of benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate?
The InChIKey is IAYDXTLQTDUNAT-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H28ClNO3/c1-34-25-17-15-24(16-18-25)32-28-10-6-5-9-26(28)27(22-11-13-23(31)14-12-22)19-29(32)30(33)35-20-21-7-3-2-4-8-21/h2-4,7-8,11-19,27H,5-6,9-10,20H2,1H3/t27-/m1/s1.
What are the key properties of benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate?
benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate has a molecular weight of 486.01 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-(4-chlorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-quinoline-2-carboxylate is sourced from PubChem (CID 71623705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).