(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid

C17H14ClNO4 — CID 6543388

IUPAC(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c1
InChIInChI=1S/C17H14ClNO4/c18-11-5-6-13-14(9-11)17(23)19(16(13)22)12-3-1-2-10(8-12)4-7-15(20)21/h1-5,7-8,13-14H,6,9H2,(H,20,21)/b7-4+/t13-,14-/m0/s1
InChIKeyANBPDQVBHMMILL-SZBGIYDQSA-N
MW331.76 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid (PubChem CID 6543388) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
PubChem CID6543388
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c1
InChIInChI=1S/C17H14ClNO4/c18-11-5-6-13-14(9-11)17(23)19(16(13)22)12-3-1-2-10(8-12)4-7-15(20)21/h1-5,7-8,13-14H,6,9H2,(H,20,21)/b7-4+/t13-,14-/m0/s1
InChIKeyANBPDQVBHMMILL-SZBGIYDQSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927
(E)-3-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 109375063
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
3-[3-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 3494837
3-[3-[(3R)-3-benzyl-2,5-dioxopyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 906515
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
CID 18389506
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 896659

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid (CID 6543388) is (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)c1.
What is the InChIKey of (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is ANBPDQVBHMMILL-SZBGIYDQSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-11-5-6-13-14(9-11)17(23)19(16(13)22)12-3-1-2-10(8-12)4-7-15(20)21/h1-5,7-8,13-14H,6,9H2,(H,20,21)/b7-4+/t13-,14-/m0/s1.
What are the key properties of (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 331.76 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6543388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).