methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate

C19H23ClN4O2 — CID 67483810

IUPACmethyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate
SMILESCOC(=O)/C(=C/C1CCCCCC1)c1ccc(C2(C)N=NN=N2)c(Cl)c1
InChIInChI=1S/C19H23ClN4O2/c1-19(21-23-24-22-19)16-10-9-14(12-17(16)20)15(18(25)26-2)11-13-7-5-3-4-6-8-13/h9-13H,3-8H2,1-2H3/b15-11+
InChIKeySMGYKATVVKQDPU-RVDMUPIBSA-N
MW374.87 g/mol
LogP5.87
Rot. Bonds4

About methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate

methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate (PubChem CID 67483810) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate
PubChem CID67483810
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Namemethyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate
SMILESCOC(=O)/C(=C/C1CCCCCC1)c1ccc(C2(C)N=NN=N2)c(Cl)c1
InChIInChI=1S/C19H23ClN4O2/c1-19(21-23-24-22-19)16-10-9-14(12-17(16)20)15(18(25)26-2)11-13-7-5-3-4-6-8-13/h9-13H,3-8H2,1-2H3/b15-11+
InChIKeySMGYKATVVKQDPU-RVDMUPIBSA-N
XLogP5.87
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate?
The IUPAC name of methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate (CID 67483810) is methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate is COC(=O)/C(=C/C1CCCCCC1)c1ccc(C2(C)N=NN=N2)c(Cl)c1.
What is the InChIKey of methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate?
The InChIKey is SMGYKATVVKQDPU-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-19(21-23-24-22-19)16-10-9-14(12-17(16)20)15(18(25)26-2)11-13-7-5-3-4-6-8-13/h9-13H,3-8H2,1-2H3/b15-11+.
What are the key properties of methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate?
methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate has a molecular weight of 374.87 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptylprop-2-enoate is sourced from PubChem (CID 67483810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).