(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one

C26H23NO5 — CID 122390211

IUPAC(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
SMILESCOc1ccc(C#C[C@H]2c3ccc(OC)c(OC)c3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23NO5/c1-29-19-10-5-17(6-11-19)7-15-22-21-14-16-23(31-3)25(32-4)24(21)26(28)27(22)18-8-12-20(30-2)13-9-18/h5-6,8-14,16,22H,1-4H3/t22-/m0/s1
InChIKeySRJQQGUGGGPXLE-QFIPXVFZSA-N
MW429.47 g/mol
LogP4.47
Rot. Bonds5

About (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one

(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one (PubChem CID 122390211) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
PubChem CID122390211
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one
SMILESCOc1ccc(C#C[C@H]2c3ccc(OC)c(OC)c3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23NO5/c1-29-19-10-5-17(6-11-19)7-15-22-21-14-16-23(31-3)25(32-4)24(21)26(28)27(22)18-8-12-20(30-2)13-9-18/h5-6,8-14,16,22H,1-4H3/t22-/m0/s1
InChIKeySRJQQGUGGGPXLE-QFIPXVFZSA-N
XLogP4.47
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(4-methoxyphenyl)-3-[2-(4-methylphenyl)ethynyl]-6-phenyl-3H-isoindol-1-one
CID 122390208
2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
CID 102256695
6-(4-bromophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 57383941
6,7-dimethoxy-2-(4-methoxyphenyl)-1,9b-dihydropyrazolo[1,5-b]isoindol-5-one
CID 2864509
4-methoxy-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448305
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one
CID 135010365
(7aR)-3-chloro-10,11-dimethoxy-6-(4-methoxyphenyl)-7,7a-dihydroisoindolo[2,3-a][1,5]benzodiazepin-12-one
CID 1240690
(3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)azetidin-2-one
CID 124503279
(9S)-13,14-dimethoxy-4-methyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2,5,10(15),11,13-pentaene-7,16-dione
CID 935182
2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
CID 748487
(3S,4S)-1-(4-methoxyphenyl)-3-methyl-4-prop-1-ynylazetidin-2-one
CID 10059704
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
CID 6948167

Frequently Asked Questions

What is the IUPAC name of (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one (CID 122390211) is (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one is COc1ccc(C#C[C@H]2c3ccc(OC)c(OC)c3C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one?
The InChIKey is SRJQQGUGGGPXLE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO5/c1-29-19-10-5-17(6-11-19)7-15-22-21-14-16-23(31-3)25(32-4)24(21)26(28)27(22)18-8-12-20(30-2)13-9-18/h5-6,8-14,16,22H,1-4H3/t22-/m0/s1.
What are the key properties of (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one?
(3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one has a molecular weight of 429.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,7-dimethoxy-2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-3H-isoindol-1-one is sourced from PubChem (CID 122390211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).