[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C30H25ClN2O5 — CID 23853617

IUPAC[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H25ClN2O5/c1-18(2)14-25(33-28(34)23-6-4-5-7-24(23)29(33)35)30(36)38-26-13-8-19(16-27(26)37-3)15-21(17-32)20-9-11-22(31)12-10-20/h4-13,15-16,18,25H,14H2,1-3H3
InChIKeyLKPNLFBMWLTRJQ-UHFFFAOYSA-N
MW528.99 g/mol
LogP6.03
Rot. Bonds8

About [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 23853617) has the molecular formula C30H25ClN2O5 and a molecular weight of 528.99 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID23853617
Molecular FormulaC30H25ClN2O5
Molecular Weight528.99 g/mol
Exact Mass528.15
IUPAC Name[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H25ClN2O5/c1-18(2)14-25(33-28(34)23-6-4-5-7-24(23)29(33)35)30(36)38-26-13-8-19(16-27(26)37-3)15-21(17-32)20-9-11-22(31)12-10-20/h4-13,15-16,18,25H,14H2,1-3H3
InChIKeyLKPNLFBMWLTRJQ-UHFFFAOYSA-N
XLogP6.03
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23997169
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19170582
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 23853617) is [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is LKPNLFBMWLTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O5/c1-18(2)14-25(33-28(34)23-6-4-5-7-24(23)29(33)35)30(36)38-26-13-8-19(16-27(26)37-3)15-21(17-32)20-9-11-22(31)12-10-20/h4-13,15-16,18,25H,14H2,1-3H3.
What are the key properties of [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 528.99 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 23853617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).