2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide

C27H27ClN2O5 — CID 55836267

IUPAC2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)NC)c2)ccc1OCCOc1ccccc1
InChIInChI=1S/C27H27ClN2O5/c1-3-33-25-17-19(9-13-24(25)35-16-15-34-21-7-5-4-6-8-21)10-14-26(31)30-20-11-12-23(28)22(18-20)27(32)29-2/h4-14,17-18H,3,15-16H2,1-2H3,(H,29,32)(H,30,31)/b14-10+
InChIKeyACVLMPIHUDJKTJ-GXDHUFHOSA-N
MW494.98 g/mol
LogP5.21
Rot. Bonds11

About 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide

2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide (PubChem CID 55836267) has the molecular formula C27H27ClN2O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
PubChem CID55836267
Molecular FormulaC27H27ClN2O5
Molecular Weight494.98 g/mol
Exact Mass494.16
IUPAC Name2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide
SMILESCCOc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)NC)c2)ccc1OCCOc1ccccc1
InChIInChI=1S/C27H27ClN2O5/c1-3-33-25-17-19(9-13-24(25)35-16-15-34-21-7-5-4-6-8-21)10-14-26(31)30-20-11-12-23(28)22(18-20)27(32)29-2/h4-14,17-18H,3,15-16H2,1-2H3,(H,29,32)(H,30,31)/b14-10+
InChIKeyACVLMPIHUDJKTJ-GXDHUFHOSA-N
XLogP5.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 30873472
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-N-(2-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732821
(E)-3-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)prop-2-enamide
CID 7924174
(E)-3-(4-ethoxyphenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 32519046
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-2-chloro-N-methylbenzamide
CID 52666266
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
The IUPAC name of 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide (CID 55836267) is 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide is CCOc1cc(/C=C/C(=O)Nc2ccc(Cl)c(C(=O)NC)c2)ccc1OCCOc1ccccc1.
What is the InChIKey of 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
The InChIKey is ACVLMPIHUDJKTJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H27ClN2O5/c1-3-33-25-17-19(9-13-24(25)35-16-15-34-21-7-5-4-6-8-21)10-14-26(31)30-20-11-12-23(28)22(18-20)27(32)29-2/h4-14,17-18H,3,15-16H2,1-2H3,(H,29,32)(H,30,31)/b14-10+.
What are the key properties of 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide?
2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 494.98 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 55836267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).