methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate

C28H46N4O3Sn — CID 23625194

IUPACmethyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CCc1nnn(C)n1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C16H19N4O3.3C4H9.Sn/c1-11-9-12(10-13(15(11)22-3)16(21)23-4)7-5-6-8-14-17-19-20(2)18-14;3*1-3-4-2;/h5,9-10H,6,8H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyLWKDRSRRZDYQRF-UHFFFAOYSA-N
MW605.41 g/mol
LogP6.72
Rot. Bonds16

About methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate

methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate (PubChem CID 23625194) has the molecular formula C28H46N4O3Sn and a molecular weight of 605.41 g/mol. Its IUPAC name is methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate
PubChem CID23625194
Molecular FormulaC28H46N4O3Sn
Molecular Weight605.41 g/mol
Exact Mass606.26
IUPAC Namemethyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C/CCc1nnn(C)n1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C16H19N4O3.3C4H9.Sn/c1-11-9-12(10-13(15(11)22-3)16(21)23-4)7-5-6-8-14-17-19-20(2)18-14;3*1-3-4-2;/h5,9-10H,6,8H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyLWKDRSRRZDYQRF-UHFFFAOYSA-N
XLogP6.72
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.41
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate with MolForge

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Related Compounds

Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
CID 23626760
S-methyl 2-methoxy-5-[1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzenecarbothioate
CID 23626761
methyl 5-[(Z)-1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626917
methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
CID 25020082
methyl 2-methoxy-5-(2H-tetrazol-5-yl)benzoate
CID 18464539
1-(5-ethyl-2-methoxyphenyl)-2-(2H-tetrazol-5-yl)ethanone
CID 57720013
1-(5-ethenyl-2-methoxyphenyl)-2-(2H-tetrazol-5-yl)ethanone
CID 58652414
Methyl 2-methoxy-5-(2-methyl-2H-tetrazol-5-yl)benzoate
CID 58993674
Methyl 2-methoxy-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
CID 68978866
2-Methoxy-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoic acid
CID 68979015
Methyl 5-[4-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-2-methoxy-3-methylbenzoate
CID 69172479
Methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-2-enyl]-3-methylbenzoate
CID 69172551

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate?
The IUPAC name of methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate (CID 23625194) is methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate?
The canonical SMILES for methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate is CCCC[Sn](CCCC)(CCCC)/C(=C/CCc1nnn(C)n1)c1cc(C)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate?
The InChIKey is LWKDRSRRZDYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4O3.3C4H9.Sn/c1-11-9-12(10-13(15(11)22-3)16(21)23-4)7-5-6-8-14-17-19-20(2)18-14;3*1-3-4-2;/h5,9-10H,6,8H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate?
methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate has a molecular weight of 605.41 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-methyl-5-[(E)-4-(2-methyltetrazol-5-yl)-1-tributylstannylbut-1-enyl]benzoate is sourced from PubChem (CID 23625194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).