4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

C23H25ClN2O5 — CID 2891778

IUPAC4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1OC
InChIInChI=1S/C23H25ClN2O5/c1-29-20-10-5-15(13-21(20)30-2)12-19(23(28)25-14-18-4-3-11-31-18)26-22(27)16-6-8-17(24)9-7-16/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,25,28)(H,26,27)/b19-12-
InChIKeyNNUVRORHIJKYAL-UNOMPAQXSA-N
MW444.92 g/mol
LogP3.42
Rot. Bonds8

About 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 2891778) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID2891778
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1OC
InChIInChI=1S/C23H25ClN2O5/c1-29-20-10-5-15(13-21(20)30-2)12-19(23(28)25-14-18-4-3-11-31-18)26-22(27)16-6-8-17(24)9-7-16/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,25,28)(H,26,27)/b19-12-
InChIKeyNNUVRORHIJKYAL-UNOMPAQXSA-N
XLogP3.42
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (CID 2891778) is 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccc(Cl)cc2)C(=O)NCC2CCCO2)cc1OC.
What is the InChIKey of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is NNUVRORHIJKYAL-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-29-20-10-5-15(13-21(20)30-2)12-19(23(28)25-14-18-4-3-11-31-18)26-22(27)16-6-8-17(24)9-7-16/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,25,28)(H,26,27)/b19-12-.
What are the key properties of 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 444.92 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).