ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate

C30H27N5O3 — CID 18946443

IUPACethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(OCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)cc(C)nc2C)cc1
InChIInChI=1S/C30H27N5O3/c1-4-37-30(36)24-15-13-23(14-16-24)28-20(3)31-19(2)17-27(28)38-18-21-9-11-22(12-10-21)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-17H,4,18H2,1-3H3,(H,32,33,34,35)
InChIKeyCDVJYCYXFKOOFS-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.97
Rot. Bonds8

About ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate

ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate (PubChem CID 18946443) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate
PubChem CID18946443
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Nameethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(OCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)cc(C)nc2C)cc1
InChIInChI=1S/C30H27N5O3/c1-4-37-30(36)24-15-13-23(14-16-24)28-20(3)31-19(2)17-27(28)38-18-21-9-11-22(12-10-21)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-17H,4,18H2,1-3H3,(H,32,33,34,35)
InChIKeyCDVJYCYXFKOOFS-UHFFFAOYSA-N
XLogP5.97
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate (CID 18946443) is ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2c(OCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)cc(C)nc2C)cc1.
What is the InChIKey of ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate?
The InChIKey is CDVJYCYXFKOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-4-37-30(36)24-15-13-23(14-16-24)28-20(3)31-19(2)17-27(28)38-18-21-9-11-22(12-10-21)25-7-5-6-8-26(25)29-32-34-35-33-29/h5-17H,4,18H2,1-3H3,(H,32,33,34,35).
What are the key properties of ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate?
ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate has a molecular weight of 505.58 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-3-pyridinyl]benzoate is sourced from PubChem (CID 18946443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).