methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate

C26H30N4O6 — CID 23626760

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C26H30N4O6/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3
InChIKeyLRNQMJMQDHLFIF-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.48
Rot. Bonds9

About methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate (PubChem CID 23626760) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
PubChem CID23626760
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C26H30N4O6/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3
InChIKeyLRNQMJMQDHLFIF-UHFFFAOYSA-N
XLogP3.48
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 23626918
methyl 5-[(Z)-1-(3-cyanophenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626917
methyl 5-[(Z)-1-(3-cyanophenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 23626920
methyl 2-methoxy-5-[(E)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate
CID 25020082
[2-Hydroxy-4-[4-(2-methyltetrazol-5-yl)butoxy]-3-propylphenyl]-(2-methoxyphenyl)methanone
CID 21277017
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
3-[2-(4-Methoxy-benzyl)-2H-tetrazol-5-yl]-benzoic acid methyl ester
CID 68980369
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-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate (CID 23626760) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate is COC(=O)c1cc(C(=CCCc2nnn(C)n2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.
What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?
The InChIKey is LRNQMJMQDHLFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-15-11-17(13-20(23(15)33-4)25(31)35-6)19(9-8-10-22-27-29-30(3)28-22)18-12-16(2)24(34-5)21(14-18)26(32)36-7/h9,11-14H,8,10H2,1-7H3.
What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate has a molecular weight of 494.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-4-(2-methyltetrazol-5-yl)but-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 23626760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).