ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde

C31H45NO4 — CID 143062011

IUPACethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde
SMILESC.CC.CC.CCCCCCOc1ccc(C(C)=O)cc1.O=Cc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C14H20O2.C12H9NO2.2C2H6.CH4/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12(2)15;14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12;2*1-2;/h7-10H,3-6,11H2,1-2H3;1-9H;2*1-2H3;1H4
InChIKeyQKXIAZFPGQRTBT-UHFFFAOYSA-N
MW495.70 g/mol
LogP9.22
Rot. Bonds10

About ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde

ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde (PubChem CID 143062011) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde.

Molecular Properties

Compound Nameethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde
PubChem CID143062011
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Nameethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde
SMILESC.CC.CC.CCCCCCOc1ccc(C(C)=O)cc1.O=Cc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C14H20O2.C12H9NO2.2C2H6.CH4/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12(2)15;14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12;2*1-2;/h7-10H,3-6,11H2,1-2H3;1-9H;2*1-2H3;1H4
InChIKeyQKXIAZFPGQRTBT-UHFFFAOYSA-N
XLogP9.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
4-icosoxybenzaldehyde
CID 23127488
ethanol;4-octadecoxybenzaldehyde
CID 158692714
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
3-octadecoxypyridine
CID 175800212
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
3-[1-(4-butoxyphenyl)prop-1-en-2-yl]pyridine
CID 139780821
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
2-(4-decoxyphenyl)pyrimidine-5-carbaldehyde
CID 139641868
[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
CID 101101759
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde?
The IUPAC name of ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde (CID 143062011) is ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde.
What is the SMILES notation for ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde?
The canonical SMILES for ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde is C.CC.CC.CCCCCCOc1ccc(C(C)=O)cc1.O=Cc1ccc(Oc2cccnc2)cc1.
What is the InChIKey of ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde?
The InChIKey is QKXIAZFPGQRTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C12H9NO2.2C2H6.CH4/c1-3-4-5-6-11-16-14-9-7-13(8-10-14)12(2)15;14-9-10-3-5-11(6-4-10)15-12-2-1-7-13-8-12;2*1-2;/h7-10H,3-6,11H2,1-2H3;1-9H;2*1-2H3;1H4.
What are the key properties of ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde?
ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde has a molecular weight of 495.70 g/mol, XLogP of 9.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-hexoxyphenyl)ethanone;methane;4-pyridin-3-yloxybenzaldehyde is sourced from PubChem (CID 143062011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).