4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid

C18H17NO5 — CID 90685468

IUPAC4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(Oc2ccccc2)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C18H17NO5/c1-19(17(21)11-16(20)18(22)23)12-13-6-5-9-15(10-13)24-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyGPEHQYBODBMHRD-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.48
Rot. Bonds7

About 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid

4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid (PubChem CID 90685468) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
PubChem CID90685468
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(Oc2ccccc2)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C18H17NO5/c1-19(17(21)11-16(20)18(22)23)12-13-6-5-9-15(10-13)24-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23)
InChIKeyGPEHQYBODBMHRD-UHFFFAOYSA-N
XLogP2.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2392235
2-oxo-4-(3-phenoxyphenyl)butanoic acid
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4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
CID 142214555
N-benzyl-N-methyl-3-(4-phenoxyanilino)propanamide
CID 109020512
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
(E)-4-(3-phenoxyphenyl)but-2-enoic acid
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ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide
CID 142102820
N'-benzyl-N-(3-methoxyphenyl)-N'-methylpropanediamide
CID 108946133
CID 174876749
CID 174876749
3-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119345484
2-[4-(benzenesulfonyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 55764756
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid (CID 90685468) is 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid is CN(Cc1cccc(Oc2ccccc2)c1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid?
The InChIKey is GPEHQYBODBMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-19(17(21)11-16(20)18(22)23)12-13-6-5-9-15(10-13)24-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid?
4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).