2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one

C25H24N2O3 — CID 166913661

IUPAC2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one
SMILESC=N/C=C(\C=C/C)c1cccc2c1CN(CC(=C)C(=O)c1cccc(OC)c1)C2=O
InChIInChI=1S/C25H24N2O3/c1-5-8-19(14-26-3)21-11-7-12-22-23(21)16-27(25(22)29)15-17(2)24(28)18-9-6-10-20(13-18)30-4/h5-14H,2-3,15-16H2,1,4H3/b8-5-,19-14+
InChIKeyXNSBGSJBIMXETE-CUEXEPPRSA-N
MW400.48 g/mol
LogP4.71
Rot. Bonds8

About 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one

2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one (PubChem CID 166913661) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one
PubChem CID166913661
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one
SMILESC=N/C=C(\C=C/C)c1cccc2c1CN(CC(=C)C(=O)c1cccc(OC)c1)C2=O
InChIInChI=1S/C25H24N2O3/c1-5-8-19(14-26-3)21-11-7-12-22-23(21)16-27(25(22)29)15-17(2)24(28)18-9-6-10-20(13-18)30-4/h5-14H,2-3,15-16H2,1,4H3/b8-5-,19-14+
InChIKeyXNSBGSJBIMXETE-CUEXEPPRSA-N
XLogP4.71
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(3-methoxyphenyl)prop-2-en-1-one
CID 23624440
(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078051
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
(Z)-1-(3-methoxyphenyl)-2-methyliminohex-3-en-1-one
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3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
1-(3-methoxyphenyl)-2-naphthalen-1-ylethane-1,2-dione
CID 56956967
5-(3-methoxyphenyl)hex-5-en-3-one
CID 143913597
N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905905
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
methyl 2-[2-(3-methoxyphenyl)-2-oxoacetyl]benzoate
CID 10108693
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one (CID 166913661) is 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one is C=N/C=C(\C=C/C)c1cccc2c1CN(CC(=C)C(=O)c1cccc(OC)c1)C2=O.
What is the InChIKey of 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one?
The InChIKey is XNSBGSJBIMXETE-CUEXEPPRSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-5-8-19(14-26-3)21-11-7-12-22-23(21)16-27(25(22)29)15-17(2)24(28)18-9-6-10-20(13-18)30-4/h5-14H,2-3,15-16H2,1,4H3/b8-5-,19-14+.
What are the key properties of 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one?
2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one has a molecular weight of 400.48 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxybenzoyl)prop-2-enyl]-4-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 166913661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).