3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one

C28H29NO7 — CID 123644738

IUPAC3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(=O)C/C=N/c2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(O)c2OC)c1
InChIInChI=1S/C28H29NO7/c1-32-21-8-6-7-20(17-21)23(30)11-12-29-22-13-18(14-24(31)27(22)35-4)9-10-19-15-25(33-2)28(36-5)26(16-19)34-3/h6-10,12-17,31H,11H2,1-5H3/b10-9-,29-12+
InChIKeyNXOXVARXQWVNIB-JAZYHWOWSA-N
MW491.54 g/mol
LogP5.58
Rot. Bonds11

About 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one

3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one (PubChem CID 123644738) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one
PubChem CID123644738
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(=O)C/C=N/c2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(O)c2OC)c1
InChIInChI=1S/C28H29NO7/c1-32-21-8-6-7-20(17-21)23(30)11-12-29-22-13-18(14-24(31)27(22)35-4)9-10-19-15-25(33-2)28(36-5)26(16-19)34-3/h6-10,12-17,31H,11H2,1-5H3/b10-9-,29-12+
InChIKeyNXOXVARXQWVNIB-JAZYHWOWSA-N
XLogP5.58
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
CID 123737865
3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
CID 123184014
3-[3-chloro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(4-chlorophenyl)propan-1-one
CID 123872736
1-(3-chloro-4-methoxyphenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123368502
1-(4-aminophenyl)-3-[3-fluoro-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123825632
1-(4-aminophenyl)-3-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123766955
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
(3-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 10902719
1-(2-aminophenyl)-3-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminopropan-1-one
CID 123756886
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
(E)-N-[2-hydroxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 135359522

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one?
The IUPAC name of 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one (CID 123644738) is 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one is COc1cccc(C(=O)C/C=N/c2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)cc(O)c2OC)c1.
What is the InChIKey of 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one?
The InChIKey is NXOXVARXQWVNIB-JAZYHWOWSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-21-8-6-7-20(17-21)23(30)11-12-29-22-13-18(14-24(31)27(22)35-4)9-10-19-15-25(33-2)28(36-5)26(16-19)34-3/h6-10,12-17,31H,11H2,1-5H3/b10-9-,29-12+.
What are the key properties of 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one?
3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one has a molecular weight of 491.54 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 123644738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).