(2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline

C23H22ClNO — CID 24770064

IUPAC(2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2c3cc(Cl)ccc3N[C@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C23H22ClNO/c1-15-22(16-8-11-19(26-2)12-9-16)20-14-18(24)10-13-21(20)25-23(15)17-6-4-3-5-7-17/h3-15,22-23,25H,1-2H3/t15-,22+,23-/m0/s1
InChIKeyDCTUVBWTDIKCOW-BJQRDSPESA-N
MW363.89 g/mol
LogP6.28
Rot. Bonds3

About (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline

(2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline (PubChem CID 24770064) has the molecular formula C23H22ClNO and a molecular weight of 363.89 g/mol. Its IUPAC name is (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
PubChem CID24770064
Molecular FormulaC23H22ClNO
Molecular Weight363.89 g/mol
Exact Mass363.14
IUPAC Name(2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc([C@@H]2c3cc(Cl)ccc3N[C@H](c3ccccc3)[C@H]2C)cc1
InChIInChI=1S/C23H22ClNO/c1-15-22(16-8-11-19(26-2)12-9-16)20-14-18(24)10-13-21(20)25-23(15)17-6-4-3-5-7-17/h3-15,22-23,25H,1-2H3/t15-,22+,23-/m0/s1
InChIKeyDCTUVBWTDIKCOW-BJQRDSPESA-N
XLogP6.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline (CID 24770064) is (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline is COc1ccc([C@@H]2c3cc(Cl)ccc3N[C@H](c3ccccc3)[C@H]2C)cc1.
What is the InChIKey of (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is DCTUVBWTDIKCOW-BJQRDSPESA-N. The full InChI is InChI=1S/C23H22ClNO/c1-15-22(16-8-11-19(26-2)12-9-16)20-14-18(24)10-13-21(20)25-23(15)17-6-4-3-5-7-17/h3-15,22-23,25H,1-2H3/t15-,22+,23-/m0/s1.
What are the key properties of (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline?
(2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 363.89 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-6-chloro-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 24770064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).