[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate

C34H48N4O4 — CID 137007157

IUPAC[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1
InChIInChI=1S/C34H48N4O4/c1-3-4-5-16-21-30(42-33(40)26-28-19-14-13-15-20-28)22-17-11-9-7-6-8-10-12-18-25-38-36-34(35-37-38)29-23-24-31(39)32(27-29)41-2/h11,13-15,17,19-20,23-24,27,30,39H,3-10,12,16,18,21-22,25-26H2,1-2H3/b17-11-/t30-/m1/s1
InChIKeyZOVOMAXKXHRPNX-JUBZNYLCSA-N
MW576.78 g/mol
LogP7.86
Rot. Bonds21

About [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate

[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate (PubChem CID 137007157) has the molecular formula C34H48N4O4 and a molecular weight of 576.78 g/mol. Its IUPAC name is [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate
PubChem CID137007157
Molecular FormulaC34H48N4O4
Molecular Weight576.78 g/mol
Exact Mass576.37
IUPAC Name[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate
SMILESCCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1
InChIInChI=1S/C34H48N4O4/c1-3-4-5-16-21-30(42-33(40)26-28-19-14-13-15-20-28)22-17-11-9-7-6-8-10-12-18-25-38-36-34(35-37-38)29-23-24-31(39)32(27-29)41-2/h11,13-15,17,19-20,23-24,27,30,39H,3-10,12,16,18,21-22,25-26H2,1-2H3/b17-11-/t30-/m1/s1
InChIKeyZOVOMAXKXHRPNX-JUBZNYLCSA-N
XLogP7.86
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate with MolForge

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Related Compounds

3-[5-(3-Hydroxy-2-methoxy-phenyl)-tetrazol-2-yl]-propionic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
CID 646365
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-1-phenyl-ethanone
CID 649972
[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-acetic acid cyclohexyl ester
CID 655622
2-methoxy-4-[2-[(Z)-octadec-9-enyl]tetrazol-5-yl]phenol
CID 137007155
Phenol, 4-((5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl)methyl)-2,6-dimethyl-
CID 3025579
3-[5-(3-Hydroxy-2-methoxy-phenyl)-tetrazol-2-yl]-propionic acid 2-oxo-2-phenyl-ethyl ester
CID 651195
3-[5-(4-Ethoxy-3-methoxy-phenyl)-tetrazol-2-yl]-propionic acid
CID 651755
2-[5-(4-Benzyloxy-3-methoxy-phenyl)-tetrazol-2-yl]-butyric acid
CID 6486788
2-Methoxy-4-(2-nonyltetrazol-5-yl)phenol
CID 137007154
[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetic acid
CID 865438
5-[5-[4-(4-Phenylbutoxy)phenyl]tetrazol-2-yl]pentanoic acid
CID 15006536
4-[2-[(Z,12R)-12-hydroxyoctadec-9-enyl]tetrazol-5-yl]-2-methoxyphenol
CID 137007156

Frequently Asked Questions

What is the IUPAC name of [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate?
The IUPAC name of [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate (CID 137007157) is [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate.
What is the SMILES notation for [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate?
The canonical SMILES for [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate is CCCCCC[C@H](C/C=C\CCCCCCCCn1nnc(-c2ccc(O)c(OC)c2)n1)OC(=O)Cc1ccccc1.
What is the InChIKey of [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate?
The InChIKey is ZOVOMAXKXHRPNX-JUBZNYLCSA-N. The full InChI is InChI=1S/C34H48N4O4/c1-3-4-5-16-21-30(42-33(40)26-28-19-14-13-15-20-28)22-17-11-9-7-6-8-10-12-18-25-38-36-34(35-37-38)29-23-24-31(39)32(27-29)41-2/h11,13-15,17,19-20,23-24,27,30,39H,3-10,12,16,18,21-22,25-26H2,1-2H3/b17-11-/t30-/m1/s1.
What are the key properties of [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate?
[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate has a molecular weight of 576.78 g/mol, XLogP of 7.86, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate is sourced from PubChem (CID 137007157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).