(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione

C25H29ClFNO5 — CID 59551828

IUPAC(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
SMILESCOc1cc(OC)c(C(=O)/C(=C/N[C@H](CO)C(C)C)C(C)=O)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C25H29ClFNO5/c1-14(2)21(13-29)28-12-19(15(3)30)25(31)18-10-17(22(32-4)11-23(18)33-5)9-16-7-6-8-20(26)24(16)27/h6-8,10-12,14,21,28-29H,9,13H2,1-5H3/b19-12+/t21-/m1/s1
InChIKeyBBHLDVJFJJTWLA-PRWBYUBPSA-N
MW477.96 g/mol
LogP4.35
Rot. Bonds11

About (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione

(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione (PubChem CID 59551828) has the molecular formula C25H29ClFNO5 and a molecular weight of 477.96 g/mol. Its IUPAC name is (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione.

Molecular Properties

Compound Name(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
PubChem CID59551828
Molecular FormulaC25H29ClFNO5
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
SMILESCOc1cc(OC)c(C(=O)/C(=C/N[C@H](CO)C(C)C)C(C)=O)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C25H29ClFNO5/c1-14(2)21(13-29)28-12-19(15(3)30)25(31)18-10-17(22(32-4)11-23(18)33-5)9-16-7-6-8-20(26)24(16)27/h6-8,10-12,14,21,28-29H,9,13H2,1-5H3/b19-12+/t21-/m1/s1
InChIKeyBBHLDVJFJJTWLA-PRWBYUBPSA-N
XLogP4.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 58019116
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
fluoro (Z)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-3-(dimethylamino)prop-2-enoate
CID 143778385
1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione
CID 70948197
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
ethyl (Z)-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 135974833
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
CID 159830783

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
The IUPAC name of (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione (CID 59551828) is (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione.
What is the SMILES notation for (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
The canonical SMILES for (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione is COc1cc(OC)c(C(=O)/C(=C/N[C@H](CO)C(C)C)C(C)=O)cc1Cc1cccc(Cl)c1F.
What is the InChIKey of (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
The InChIKey is BBHLDVJFJJTWLA-PRWBYUBPSA-N. The full InChI is InChI=1S/C25H29ClFNO5/c1-14(2)21(13-29)28-12-19(15(3)30)25(31)18-10-17(22(32-4)11-23(18)33-5)9-16-7-6-8-20(26)24(16)27/h6-8,10-12,14,21,28-29H,9,13H2,1-5H3/b19-12+/t21-/m1/s1.
What are the key properties of (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione has a molecular weight of 477.96 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione is sourced from PubChem (CID 59551828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).