4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde

C24H23F2NO3 — CID 123334691

IUPAC4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde
SMILESC=C(C1CCC(C=O)CC1)N1Cc2cc(F)c(OCc3ccccc3)c(F)c2C1=O
InChIInChI=1S/C24H23F2NO3/c1-15(18-9-7-16(13-28)8-10-18)27-12-19-11-20(25)23(22(26)21(19)24(27)29)30-14-17-5-3-2-4-6-17/h2-6,11,13,16,18H,1,7-10,12,14H2
InChIKeyVZZYCOIATZQSGP-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.02
Rot. Bonds6

About 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde

4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde (PubChem CID 123334691) has the molecular formula C24H23F2NO3 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde
PubChem CID123334691
Molecular FormulaC24H23F2NO3
Molecular Weight411.45 g/mol
Exact Mass411.16
IUPAC Name4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde
SMILESC=C(C1CCC(C=O)CC1)N1Cc2cc(F)c(OCc3ccccc3)c(F)c2C1=O
InChIInChI=1S/C24H23F2NO3/c1-15(18-9-7-16(13-28)8-10-18)27-12-19-11-20(25)23(22(26)21(19)24(27)29)30-14-17-5-3-2-4-6-17/h2-6,11,13,16,18H,1,7-10,12,14H2
InChIKeyVZZYCOIATZQSGP-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde with MolForge

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Related Compounds

2-[(4-ethylcyclohexyl)methyl]-5,7-difluoro-6-phenylmethoxy-3H-isoindol-1-one
CID 129014279
1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943
1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde
CID 89497829
7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 134579726
5-(bromomethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79888121
5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
CID 157283088
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde
CID 123162290

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde (CID 123334691) is 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde is C=C(C1CCC(C=O)CC1)N1Cc2cc(F)c(OCc3ccccc3)c(F)c2C1=O.
What is the InChIKey of 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde?
The InChIKey is VZZYCOIATZQSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO3/c1-15(18-9-7-16(13-28)8-10-18)27-12-19-11-20(25)23(22(26)21(19)24(27)29)30-14-17-5-3-2-4-6-17/h2-6,11,13,16,18H,1,7-10,12,14H2.
What are the key properties of 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde?
4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde has a molecular weight of 411.45 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,6-difluoro-3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)ethenyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 123334691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).