[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate

C29H35ClN2O2 — CID 57270745

IUPAC[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)[C@@H](Cl)[C@@H](C)CC)cn3)cc2)cc1
InChIInChI=1S/C29H35ClN2O2/c1-4-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)28-31-19-26(20-32-28)34-29(33)27(30)21(3)5-2/h11-21,27H,4-10H2,1-3H3/t21-,27-/m0/s1
InChIKeyOYOGDVRXUVSGPN-IDISGSTGSA-N
MW479.06 g/mol
LogP7.88
Rot. Bonds12

About [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate

[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate (PubChem CID 57270745) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
PubChem CID57270745
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)[C@@H](Cl)[C@@H](C)CC)cn3)cc2)cc1
InChIInChI=1S/C29H35ClN2O2/c1-4-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)28-31-19-26(20-32-28)34-29(33)27(30)21(3)5-2/h11-21,27H,4-10H2,1-3H3/t21-,27-/m0/s1
InChIKeyOYOGDVRXUVSGPN-IDISGSTGSA-N
XLogP7.88
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
CID 139882425

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate?
The IUPAC name of [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate (CID 57270745) is [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate.
What is the SMILES notation for [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate?
The canonical SMILES for [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate is CCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)[C@@H](Cl)[C@@H](C)CC)cn3)cc2)cc1.
What is the InChIKey of [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate?
The InChIKey is OYOGDVRXUVSGPN-IDISGSTGSA-N. The full InChI is InChI=1S/C29H35ClN2O2/c1-4-6-7-8-9-10-22-11-13-23(14-12-22)24-15-17-25(18-16-24)28-31-19-26(20-32-28)34-29(33)27(30)21(3)5-2/h11-21,27H,4-10H2,1-3H3/t21-,27-/m0/s1.
What are the key properties of [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate?
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate has a molecular weight of 479.06 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate is sourced from PubChem (CID 57270745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).