(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C23H16ClNO5 — CID 16577462

IUPAC(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C23H16ClNO5/c1-29-16-9-6-14(7-10-16)13-30-23(28)15-8-11-17-18(12-15)22(27)25(21(17)26)20-5-3-2-4-19(20)24/h2-12H,13H2,1H3
InChIKeyKASQYGRKKRVBEC-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.51
Rot. Bonds5

About (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 16577462) has the molecular formula C23H16ClNO5 and a molecular weight of 421.84 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID16577462
Molecular FormulaC23H16ClNO5
Molecular Weight421.84 g/mol
Exact Mass421.07
IUPAC Name(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C23H16ClNO5/c1-29-16-9-6-14(7-10-16)13-30-23(28)15-8-11-17-18(12-15)22(27)25(21(17)26)20-5-3-2-4-19(20)24/h2-12H,13H2,1H3
InChIKeyKASQYGRKKRVBEC-UHFFFAOYSA-N
XLogP4.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2067489
(2-fluorophenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7637726
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4242540
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2477550
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 16577462) is (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KASQYGRKKRVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO5/c1-29-16-9-6-14(7-10-16)13-30-23(28)15-8-11-17-18(12-15)22(27)25(21(17)26)20-5-3-2-4-19(20)24/h2-12H,13H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 421.84 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 16577462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).