methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate

C25H31NO3 — CID 172856546

IUPACmethyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(-c2cccc(CC#N)c2)c(C(=O)OC)c1
InChIInChI=1S/C25H31NO3/c1-3-4-5-6-7-8-9-17-29-22-13-14-23(24(19-22)25(27)28-2)21-12-10-11-20(18-21)15-16-26/h10-14,18-19H,3-9,15,17H2,1-2H3
InChIKeyYTZACHAQIVXZGU-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.34
Rot. Bonds12

About methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate

methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate (PubChem CID 172856546) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate
PubChem CID172856546
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Namemethyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(-c2cccc(CC#N)c2)c(C(=O)OC)c1
InChIInChI=1S/C25H31NO3/c1-3-4-5-6-7-8-9-17-29-22-13-14-23(24(19-22)25(27)28-2)21-12-10-11-20(18-21)15-16-26/h10-14,18-19H,3-9,15,17H2,1-2H3
InChIKeyYTZACHAQIVXZGU-UHFFFAOYSA-N
XLogP6.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-dodecoxy-2-phenylbenzoic acid
CID 23289015
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 3-octoxybenzoate
CID 72706029
(4-hexoxyphenyl) 5-(2-methylbutoxy)-2-phenylbenzoate
CID 57004046
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
methyl 3,5-di(nonoxy)benzoate
CID 69305989
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102018098
methyl 2-acetyloxy-4-butoxybenzoate
CID 46841949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate?
The IUPAC name of methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate (CID 172856546) is methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate.
What is the SMILES notation for methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate?
The canonical SMILES for methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate is CCCCCCCCCOc1ccc(-c2cccc(CC#N)c2)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate?
The InChIKey is YTZACHAQIVXZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-4-5-6-7-8-9-17-29-22-13-14-23(24(19-22)25(27)28-2)21-12-10-11-20(18-21)15-16-26/h10-14,18-19H,3-9,15,17H2,1-2H3.
What are the key properties of methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate?
methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate has a molecular weight of 393.53 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyanomethyl)phenyl]-5-nonoxybenzoate is sourced from PubChem (CID 172856546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).