4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide

C21H23ClN2O4 — CID 8885150

IUPAC4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H23ClN2O4/c1-13(2)12-28-20-17(22)10-14(11-18(20)27-3)4-9-19(25)24-16-7-5-15(6-8-16)21(23)26/h4-11,13H,12H2,1-3H3,(H2,23,26)(H,24,25)/b9-4+
InChIKeyLCRVSRXDXRJHEF-RUDMXATFSA-N
MW402.88 g/mol
LogP4.13
Rot. Bonds8

About 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide

4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide (PubChem CID 8885150) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
PubChem CID8885150
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc(Cl)c1OCC(C)C
InChIInChI=1S/C21H23ClN2O4/c1-13(2)12-28-20-17(22)10-14(11-18(20)27-3)4-9-19(25)24-16-7-5-15(6-8-16)21(23)26/h4-11,13H,12H2,1-3H3,(H2,23,26)(H,24,25)/b9-4+
InChIKeyLCRVSRXDXRJHEF-RUDMXATFSA-N
XLogP4.13
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-methoxybenzamide
CID 55783378
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-methyl-5-(propanoylamino)phenyl]prop-2-enamide
CID 46487356
(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-N-[3-(5-methyltetrazol-1-yl)phenyl]prop-2-enamide
CID 46468968
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
4-[[(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 56518330
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 18289242
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847927
methyl 4-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 18277917
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 26469444
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide?
The IUPAC name of 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide (CID 8885150) is 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide?
The canonical SMILES for 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide is COc1cc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc(Cl)c1OCC(C)C.
What is the InChIKey of 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide?
The InChIKey is LCRVSRXDXRJHEF-RUDMXATFSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)12-28-20-17(22)10-14(11-18(20)27-3)4-9-19(25)24-16-7-5-15(6-8-16)21(23)26/h4-11,13H,12H2,1-3H3,(H2,23,26)(H,24,25)/b9-4+.
What are the key properties of 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide?
4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide has a molecular weight of 402.88 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 8885150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).