(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal

C25H24FNO3 — CID 22404267

IUPAC(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal
SMILESCOc1cc(C(C)C)c(/C=C/C=O)c(-c2ccc(F)cc2)c1OCc1cccnc1
InChIInChI=1S/C25H24FNO3/c1-17(2)22-14-23(29-3)25(30-16-18-6-4-12-27-15-18)24(21(22)7-5-13-28)19-8-10-20(26)11-9-19/h4-15,17H,16H2,1-3H3/b7-5+
InChIKeyGIFVCCPMKFPMOR-FNORWQNLSA-N
MW405.47 g/mol
LogP5.81
Rot. Bonds8

About (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal

(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal (PubChem CID 22404267) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal
PubChem CID22404267
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal
SMILESCOc1cc(C(C)C)c(/C=C/C=O)c(-c2ccc(F)cc2)c1OCc1cccnc1
InChIInChI=1S/C25H24FNO3/c1-17(2)22-14-23(29-3)25(30-16-18-6-4-12-27-15-18)24(21(22)7-5-13-28)19-8-10-20(26)11-9-19/h4-15,17H,16H2,1-3H3/b7-5+
InChIKeyGIFVCCPMKFPMOR-FNORWQNLSA-N
XLogP5.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
CID 22404332
4-(chloromethyl)-3-(4-fluorophenyl)-1,2-bis(phenylmethoxy)-5-propan-2-ylbenzene
CID 23352397
3-[3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylphenyl]prop-2-enenitrile
CID 54452310
3-ethoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
CID 16769491
(1R)-1-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 55191142
ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate
CID 15232820
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
CID 11781494
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
N-[[5-chloro-3-methoxy-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 104664670
3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzaldehyde
CID 16770145
2-[4-[(E)-2-[2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylphenyl]ethenyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetic acid
CID 23352464

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal (CID 22404267) is (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal is COc1cc(C(C)C)c(/C=C/C=O)c(-c2ccc(F)cc2)c1OCc1cccnc1.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal?
The InChIKey is GIFVCCPMKFPMOR-FNORWQNLSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-17(2)22-14-23(29-3)25(30-16-18-6-4-12-27-15-18)24(21(22)7-5-13-28)19-8-10-20(26)11-9-19/h4-15,17H,16H2,1-3H3/b7-5+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal?
(E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal has a molecular weight of 405.47 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-4-methoxy-6-propan-2-yl-3-(pyridin-3-ylmethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 22404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).