[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate

C33H42N2O3 — CID 67948533

IUPAC[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
SMILESCCCCCCC=COc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC(C)CC)cn3)cc2)cc1
InChIInChI=1S/C33H42N2O3/c1-4-6-7-8-9-12-23-37-30-19-17-29(18-20-30)33(36)38-31-21-15-28(16-22-31)32-34-24-27(25-35-32)14-11-10-13-26(3)5-2/h12,15-26H,4-11,13-14H2,1-3H3
InChIKeyBDNKADWQWQJAMV-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.98
Rot. Bonds16

About [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate

[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate (PubChem CID 67948533) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate.

Molecular Properties

Compound Name[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
PubChem CID67948533
Molecular FormulaC33H42N2O3
Molecular Weight514.71 g/mol
Exact Mass514.32
IUPAC Name[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
SMILESCCCCCCC=COc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC(C)CC)cn3)cc2)cc1
InChIInChI=1S/C33H42N2O3/c1-4-6-7-8-9-12-23-37-30-19-17-29(18-20-30)33(36)38-31-21-15-28(16-22-31)32-34-24-27(25-35-32)14-11-10-13-26(3)5-2/h12,15-26H,4-11,13-14H2,1-3H3
InChIKeyBDNKADWQWQJAMV-UHFFFAOYSA-N
XLogP8.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817
2-[4-[(E)-hept-1-enoxy]phenyl]-5-[(5S)-5-methylheptyl]pyrimidine
CID 67948351
[4-[(E)-non-1-enoxy]phenyl] 4-[4-[(3S)-3-methylpentyl]phenyl]benzoate
CID 67948689
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(E)-hept-1-enoxy]benzoate
CID 67948711
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527
[4-[(E)-undec-1-enoxy]phenyl] 4-[4-[(2S)-2-methylbutoxy]phenyl]benzoate
CID 67948554
5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
CID 70270301
5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
CID 19743414
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate?
The IUPAC name of [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate (CID 67948533) is [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate.
What is the SMILES notation for [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate?
The canonical SMILES for [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate is CCCCCCC=COc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCC(C)CC)cn3)cc2)cc1.
What is the InChIKey of [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate?
The InChIKey is BDNKADWQWQJAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-4-6-7-8-9-12-23-37-30-19-17-29(18-20-30)33(36)38-31-21-15-28(16-22-31)32-34-24-27(25-35-32)14-11-10-13-26(3)5-2/h12,15-26H,4-11,13-14H2,1-3H3.
What are the key properties of [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate?
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate has a molecular weight of 514.71 g/mol, XLogP of 8.98, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate is sourced from PubChem (CID 67948533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).