(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one

C27H27NO3 — CID 102425786

IUPAC(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one
SMILESCCCOc1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)/C2=C\Cc1ccccc1
InChIInChI=1S/C27H27NO3/c1-3-17-31-23-14-15-24-25(18-23)27(29)28(19-21-9-12-22(30-2)13-10-21)26(24)16-11-20-7-5-4-6-8-20/h4-10,12-16,18H,3,11,17,19H2,1-2H3/b26-16-
InChIKeyHGDSVJLDYSGXOW-QQXSKIMKSA-N
MW413.52 g/mol
LogP5.72
Rot. Bonds8

About (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one

(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one (PubChem CID 102425786) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one.

Molecular Properties

Compound Name(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one
PubChem CID102425786
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one
SMILESCCCOc1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)/C2=C\Cc1ccccc1
InChIInChI=1S/C27H27NO3/c1-3-17-31-23-14-15-24-25(18-23)27(29)28(19-21-9-12-22(30-2)13-10-21)26(24)16-11-20-7-5-4-6-8-20/h4-10,12-16,18H,3,11,17,19H2,1-2H3/b26-16-
InChIKeyHGDSVJLDYSGXOW-QQXSKIMKSA-N
XLogP5.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2450991
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one
CID 11000853
(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione
CID 6086471
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
CID 10568669
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
7,18-bis[(4-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;methane
CID 159967461
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 174190038
5-propoxy-2-benzofuran-1,3-dione
CID 139672196
5-chloro-1-[(4-propoxyphenyl)methyl]indole-2,3-dione
CID 9191121

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one?
The IUPAC name of (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one (CID 102425786) is (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one.
What is the SMILES notation for (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one?
The canonical SMILES for (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one is CCCOc1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)/C2=C\Cc1ccccc1.
What is the InChIKey of (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one?
The InChIKey is HGDSVJLDYSGXOW-QQXSKIMKSA-N. The full InChI is InChI=1S/C27H27NO3/c1-3-17-31-23-14-15-24-25(18-23)27(29)28(19-21-9-12-22(30-2)13-10-21)26(24)16-11-20-7-5-4-6-8-20/h4-10,12-16,18H,3,11,17,19H2,1-2H3/b26-16-.
What are the key properties of (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one?
(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one has a molecular weight of 413.52 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one is sourced from PubChem (CID 102425786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).