dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate

C19H19NO5 — CID 140877905

IUPACdimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ccc(OCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C19H19NO5/c1-23-18(21)17(19(22)24-2)12-20-15-8-10-16(11-9-15)25-13-14-6-4-3-5-7-14/h3-12,20H,13H2,1-2H3
InChIKeyHQUMUPLVTYKIAN-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.91
Rot. Bonds7

About dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate

dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate (PubChem CID 140877905) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
PubChem CID140877905
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namedimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
SMILESCOC(=O)C(=CNc1ccc(OCc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C19H19NO5/c1-23-18(21)17(19(22)24-2)12-20-15-8-10-16(11-9-15)25-13-14-6-4-3-5-7-14/h3-12,20H,13H2,1-2H3
InChIKeyHQUMUPLVTYKIAN-UHFFFAOYSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610
methyl (E)-2-cyano-3-[4-(2-phenylethoxy)anilino]prop-2-enoate
CID 17138355
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
CID 67849323
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
N-methyl-4-phenylmethoxyaniline;hydrochloride
CID 75481675

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate (CID 140877905) is dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate is COC(=O)C(=CNc1ccc(OCc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate?
The InChIKey is HQUMUPLVTYKIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-18(21)17(19(22)24-2)12-20-15-8-10-16(11-9-15)25-13-14-6-4-3-5-7-14/h3-12,20H,13H2,1-2H3.
What are the key properties of dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate?
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate has a molecular weight of 341.36 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate is sourced from PubChem (CID 140877905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).