5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole

C30H31ClN4O2 — CID 69339796

IUPAC5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole
SMILESCc1c(OCc2cc(Oc3ccc(-c4nn[nH]n4)cc3)ccc2Cl)cc2c(c1C)CC(C1CCCC1)C2
InChIInChI=1S/C30H31ClN4O2/c1-18-19(2)29(16-23-13-22(15-27(18)23)20-5-3-4-6-20)36-17-24-14-26(11-12-28(24)31)37-25-9-7-21(8-10-25)30-32-34-35-33-30/h7-12,14,16,20,22H,3-6,13,15,17H2,1-2H3,(H,32,33,34,35)
InChIKeyCQVKVVJVXSAENL-UHFFFAOYSA-N
MW515.06 g/mol
LogP7.41
Rot. Bonds7

About 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole

5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole (PubChem CID 69339796) has the molecular formula C30H31ClN4O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole
PubChem CID69339796
Molecular FormulaC30H31ClN4O2
Molecular Weight515.06 g/mol
Exact Mass514.21
IUPAC Name5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole
SMILESCc1c(OCc2cc(Oc3ccc(-c4nn[nH]n4)cc3)ccc2Cl)cc2c(c1C)CC(C1CCCC1)C2
InChIInChI=1S/C30H31ClN4O2/c1-18-19(2)29(16-23-13-22(15-27(18)23)20-5-3-4-6-20)36-17-24-14-26(11-12-28(24)31)37-25-9-7-21(8-10-25)30-32-34-35-33-30/h7-12,14,16,20,22H,3-6,13,15,17H2,1-2H3,(H,32,33,34,35)
InChIKeyCQVKVVJVXSAENL-UHFFFAOYSA-N
XLogP7.41
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole?
The IUPAC name of 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole (CID 69339796) is 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole is Cc1c(OCc2cc(Oc3ccc(-c4nn[nH]n4)cc3)ccc2Cl)cc2c(c1C)CC(C1CCCC1)C2.
What is the InChIKey of 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole?
The InChIKey is CQVKVVJVXSAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2/c1-18-19(2)29(16-23-13-22(15-27(18)23)20-5-3-4-6-20)36-17-24-14-26(11-12-28(24)31)37-25-9-7-21(8-10-25)30-32-34-35-33-30/h7-12,14,16,20,22H,3-6,13,15,17H2,1-2H3,(H,32,33,34,35).
What are the key properties of 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole?
5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole has a molecular weight of 515.06 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-chloro-3-[(2-cyclopentyl-6,7-dimethyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]phenoxy]phenyl]-2H-tetrazole is sourced from PubChem (CID 69339796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).