[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C30H33NO6 — CID 19809890

IUPAC[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCC)cn3)cc2)cc1
InChIInChI=1S/C30H33NO6/c1-3-19-34-27-17-18-28(31-22-27)23-9-15-26(16-10-23)37-30(33)24-11-13-25(14-12-24)35-20-7-5-6-8-21-36-29(32)4-2/h4,9-18,22H,2-3,5-8,19-21H2,1H3
InChIKeyZSHJKGVUUXSOQO-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.43
Rot. Bonds15

About [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 19809890) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID19809890
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCC)cn3)cc2)cc1
InChIInChI=1S/C30H33NO6/c1-3-19-34-27-17-18-28(31-22-27)23-9-15-26(16-10-23)37-30(33)24-11-13-25(14-12-24)35-20-7-5-6-8-21-36-29(32)4-2/h4,9-18,22H,2-3,5-8,19-21H2,1H3
InChIKeyZSHJKGVUUXSOQO-UHFFFAOYSA-N
XLogP6.43
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 19809963
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505

Frequently Asked Questions

What is the IUPAC name of [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 19809890) is [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is ZSHJKGVUUXSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-3-19-34-27-17-18-28(31-22-27)23-9-15-26(16-10-23)37-30(33)24-11-13-25(14-12-24)35-20-7-5-6-8-21-36-29(32)4-2/h4,9-18,22H,2-3,5-8,19-21H2,1H3.
What are the key properties of [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 503.60 g/mol, XLogP of 6.43, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 19809890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).