4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline

C25H24ClN5O — CID 15171415

IUPAC4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(Cl)c2)c2c(n1)CCCC2
InChIInChI=1S/C25H24ClN5O/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)32-15-16-11-12-19(22(26)13-16)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31)
InChIKeyKDRYYKNFANUHTJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.60
Rot. Bonds6

About 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline

4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline (PubChem CID 15171415) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline
PubChem CID15171415
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(Cl)c2)c2c(n1)CCCC2
InChIInChI=1S/C25H24ClN5O/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)32-15-16-11-12-19(22(26)13-16)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31)
InChIKeyKDRYYKNFANUHTJ-UHFFFAOYSA-N
XLogP5.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline (CID 15171415) is 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline is CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(Cl)c2)c2c(n1)CCCC2.
What is the InChIKey of 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline?
The InChIKey is KDRYYKNFANUHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-2-17-14-24(21-9-5-6-10-23(21)27-17)32-15-16-11-12-19(22(26)13-16)18-7-3-4-8-20(18)25-28-30-31-29-25/h3-4,7-8,11-14H,2,5-6,9-10,15H2,1H3,(H,28,29,30,31).
What are the key properties of 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline?
4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline has a molecular weight of 445.95 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-2-ethyl-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 15171415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).