[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

C27H23NO6 — CID 19185021

IUPAC[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIInChI=1S/C27H23NO6/c1-3-16-33-23-14-8-18(17-24(23)32-2)9-15-25(29)34-20-12-10-19(11-13-20)28-26(30)21-6-4-5-7-22(21)27(28)31/h4-15,17H,3,16H2,1-2H3/b15-9+
InChIKeyIYMKTYZEZNNLRM-OQLLNIDSSA-N
MW457.48 g/mol
LogP4.90
Rot. Bonds8

About [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 19185021) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID19185021
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIInChI=1S/C27H23NO6/c1-3-16-33-23-14-8-18(17-24(23)32-2)9-15-25(29)34-20-12-10-19(11-13-20)28-26(30)21-6-4-5-7-22(21)27(28)31/h4-15,17H,3,16H2,1-2H3/b15-9+
InChIKeyIYMKTYZEZNNLRM-OQLLNIDSSA-N
XLogP4.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185409
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221671
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221683
(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221660
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (CID 19185021) is [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC.
What is the InChIKey of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is IYMKTYZEZNNLRM-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H23NO6/c1-3-16-33-23-14-8-18(17-24(23)32-2)9-15-25(29)34-20-12-10-19(11-13-20)28-26(30)21-6-4-5-7-22(21)27(28)31/h4-15,17H,3,16H2,1-2H3/b15-9+.
What are the key properties of [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
[4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 457.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxoisoindol-2-yl)phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).