7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide

C21H22ClN3O6 — CID 173103087

IUPAC7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1cc(C(CC(=O)NO)N2C(=O)c3cccc(Cl)c3C2C(N)=O)ccc1OC
InChIInChI=1S/C21H22ClN3O6/c1-3-31-16-9-11(7-8-15(16)30-2)14(10-17(26)24-29)25-19(20(23)27)18-12(21(25)28)5-4-6-13(18)22/h4-9,14,19,29H,3,10H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyCWEQRPXFCBYOHR-UHFFFAOYSA-N
MW447.88 g/mol
LogP2.37
Rot. Bonds8

About 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide

7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 173103087) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID173103087
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1cc(C(CC(=O)NO)N2C(=O)c3cccc(Cl)c3C2C(N)=O)ccc1OC
InChIInChI=1S/C21H22ClN3O6/c1-3-31-16-9-11(7-8-15(16)30-2)14(10-17(26)24-29)25-19(20(23)27)18-12(21(25)28)5-4-6-13(18)22/h4-9,14,19,29H,3,10H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyCWEQRPXFCBYOHR-UHFFFAOYSA-N
XLogP2.37
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 173102953
2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide;hydrochloride
CID 173102952
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
2-[(1S)-2-amino-1-(3-ethoxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 67991542
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
(3R)-N-(5-chloro-2,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691111
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide (CID 173103087) is 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide is CCOc1cc(C(CC(=O)NO)N2C(=O)c3cccc(Cl)c3C2C(N)=O)ccc1OC.
What is the InChIKey of 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is CWEQRPXFCBYOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-3-31-16-9-11(7-8-15(16)30-2)14(10-17(26)24-29)25-19(20(23)27)18-12(21(25)28)5-4-6-13(18)22/h4-9,14,19,29H,3,10H2,1-2H3,(H2,23,27)(H,24,26).
What are the key properties of 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide?
7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 447.88 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-(3-ethoxy-4-methoxyphenyl)-3-(hydroxyamino)-3-oxopropyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 173103087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).