1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

C27H27FN2O5 — CID 123825632

IUPAC1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
SMILESCOc1cc(/C=C\c2cc(F)c(OC)c(/N=C/CC(=O)c3ccc(N)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H27FN2O5/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(28)26(34-3)22(14-17)30-12-11-23(31)19-7-9-20(29)10-8-19/h5-10,12-16H,11,29H2,1-4H3/b6-5-,30-12+
InChIKeyCLOGGIGPMSKHAU-AODDTJMASA-N
MW478.52 g/mol
LogP5.59
Rot. Bonds10

About 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one

1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (PubChem CID 123825632) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
PubChem CID123825632
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
SMILESCOc1cc(/C=C\c2cc(F)c(OC)c(/N=C/CC(=O)c3ccc(N)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C27H27FN2O5/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(28)26(34-3)22(14-17)30-12-11-23(31)19-7-9-20(29)10-8-19/h5-10,12-16H,11,29H2,1-4H3/b6-5-,30-12+
InChIKeyCLOGGIGPMSKHAU-AODDTJMASA-N
XLogP5.59
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
CID 123184014
1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123766955
1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123368502
3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
CID 123737865
3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one
CID 123872736
3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one
CID 123644738
1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123756886
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
(NZ)-N-[(E)-1-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enylidene]hydroxylamine
CID 155813789
3-(2,4-dimethoxyphenyl)imino-1-(4-methylphenyl)propan-1-one
CID 7208289
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one (CID 123825632) is 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is COc1cc(/C=C\c2cc(F)c(OC)c(/N=C/CC(=O)c3ccc(N)cc3)c2)cc(OC)c1OC.
What is the InChIKey of 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?
The InChIKey is CLOGGIGPMSKHAU-AODDTJMASA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-32-24-15-18(16-25(33-2)27(24)35-4)6-5-17-13-21(28)26(34-3)22(14-17)30-12-11-23(31)19-7-9-20(29)10-8-19/h5-10,12-16H,11,29H2,1-4H3/b6-5-,30-12+.
What are the key properties of 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one?
1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one has a molecular weight of 478.52 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one is sourced from PubChem (CID 123825632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).