6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one

C26H23NO5 — CID 17129254

IUPAC6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3Cc4ccc(OC)c(OC)c4C3=O)cc2)cc1
InChIInChI=1S/C26H23NO5/c1-30-21-12-4-17(5-13-21)6-14-22(28)18-7-10-20(11-8-18)27-16-19-9-15-23(31-2)25(32-3)24(19)26(27)29/h4-15H,16H2,1-3H3/b14-6+
InChIKeyFMYOMTWGAPODPH-MKMNVTDBSA-N
MW429.47 g/mol
LogP4.77
Rot. Bonds7

About 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one

6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one (PubChem CID 17129254) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one
PubChem CID17129254
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3Cc4ccc(OC)c(OC)c4C3=O)cc2)cc1
InChIInChI=1S/C26H23NO5/c1-30-21-12-4-17(5-13-21)6-14-22(28)18-7-10-20(11-8-18)27-16-19-9-15-23(31-2)25(32-3)24(19)26(27)29/h4-15H,16H2,1-3H3/b14-6+
InChIKeyFMYOMTWGAPODPH-MKMNVTDBSA-N
XLogP4.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
(E)-3-(4-methoxyphenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24971019
(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
CID 139199692
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
(E)-1-(6-methoxynaphthalen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 7947303
2-[2-(4-methoxyphenyl)ethenyl]-3-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]quinazolin-4-one
CID 71960265

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one (CID 17129254) is 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one is COc1ccc(/C=C/C(=O)c2ccc(N3Cc4ccc(OC)c(OC)c4C3=O)cc2)cc1.
What is the InChIKey of 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one?
The InChIKey is FMYOMTWGAPODPH-MKMNVTDBSA-N. The full InChI is InChI=1S/C26H23NO5/c1-30-21-12-4-17(5-13-21)6-14-22(28)18-7-10-20(11-8-18)27-16-19-9-15-23(31-2)25(32-3)24(19)26(27)29/h4-15H,16H2,1-3H3/b14-6+.
What are the key properties of 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one?
6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one has a molecular weight of 429.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 17129254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).