[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

C23H23Cl2NO6 — CID 43046863

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)c(OC)c1
InChIInChI=1S/C23H23Cl2NO6/c1-13(2)21(26-22(28)16-8-7-15(24)12-17(16)25)23(29)32-18-9-5-14(11-19(18)30-3)6-10-20(27)31-4/h5-13,21H,1-4H3,(H,26,28)/b10-6+
InChIKeyHXQOSJDBNJOMDO-UXBLZVDNSA-N
MW480.34 g/mol
LogP4.55
Rot. Bonds8

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 43046863) has the molecular formula C23H23Cl2NO6 and a molecular weight of 480.34 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
PubChem CID43046863
Molecular FormulaC23H23Cl2NO6
Molecular Weight480.34 g/mol
Exact Mass479.09
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)c(OC)c1
InChIInChI=1S/C23H23Cl2NO6/c1-13(2)21(26-22(28)16-8-7-15(24)12-17(16)25)23(29)32-18-9-5-14(11-19(18)30-3)6-10-20(27)31-4/h5-13,21H,1-4H3,(H,26,28)/b10-6+
InChIKeyHXQOSJDBNJOMDO-UXBLZVDNSA-N
XLogP4.55
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[4-[(1E,6E)-7-[4-[(2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2-[(2,2-dichloroacetyl)amino]-3-methylbutanoate
CID 134452184
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(4-methoxyphenoxy)propanoate
CID 46530364
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3436984
(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 8927547
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate (CID 43046863) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is COC(=O)/C=C/c1ccc(OC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HXQOSJDBNJOMDO-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H23Cl2NO6/c1-13(2)21(26-22(28)16-8-7-15(24)12-17(16)25)23(29)32-18-9-5-14(11-19(18)30-3)6-10-20(27)31-4/h5-13,21H,1-4H3,(H,26,28)/b10-6+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 480.34 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43046863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).