(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole

C22H23NO5 — CID 70616396

IUPAC(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole
SMILESCOc1ccccc1/C=C/CN1Cc2ccccc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NO.C4H4O4/c1-20-18-11-5-4-7-15(18)10-6-12-19-13-16-8-2-3-9-17(16)14-19;5-3(6)1-2-4(7)8/h2-11H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1-
InChIKeyDQSONZGWRJIVLW-OCAIAXJTSA-N
MW381.43 g/mol
LogP3.44
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole

(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole (PubChem CID 70616396) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole
PubChem CID70616396
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole
SMILESCOc1ccccc1/C=C/CN1Cc2ccccc2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H19NO.C4H4O4/c1-20-18-11-5-4-7-15(18)10-6-12-19-13-16-8-2-3-9-17(16)14-19;5-3(6)1-2-4(7)8/h2-11H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1-
InChIKeyDQSONZGWRJIVLW-OCAIAXJTSA-N
XLogP3.44
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole with MolForge

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Related Compounds

4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045430
1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321
methyl 3-fluoro-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylate
CID 84594370
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
4-(2-methoxyphenyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 46966006
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole (CID 70616396) is (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole is COc1ccccc1/C=C/CN1Cc2ccccc2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole?
The InChIKey is DQSONZGWRJIVLW-OCAIAXJTSA-N. The full InChI is InChI=1S/C18H19NO.C4H4O4/c1-20-18-11-5-4-7-15(18)10-6-12-19-13-16-8-2-3-9-17(16)14-19;5-3(6)1-2-4(7)8/h2-11H,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b10-6+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole?
(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole has a molecular weight of 381.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole is sourced from PubChem (CID 70616396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).