dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate

C15H16ClNO7 — CID 100974539

IUPACdimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate
SMILESCCOC(=O)Nc1cc(Cl)ccc1C(O)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H16ClNO7/c1-4-24-15(21)17-10-7-8(16)5-6-9(10)12(18)11(13(19)22-2)14(20)23-3/h5-7,18H,4H2,1-3H3,(H,17,21)
InChIKeyAHTMDAILFDPTFO-UHFFFAOYSA-N
MW357.75 g/mol
LogP2.52
Rot. Bonds5

About dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate

dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate (PubChem CID 100974539) has the molecular formula C15H16ClNO7 and a molecular weight of 357.75 g/mol. Its IUPAC name is dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate
PubChem CID100974539
Molecular FormulaC15H16ClNO7
Molecular Weight357.75 g/mol
Exact Mass357.06
IUPAC Namedimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate
SMILESCCOC(=O)Nc1cc(Cl)ccc1C(O)=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H16ClNO7/c1-4-24-15(21)17-10-7-8(16)5-6-9(10)12(18)11(13(19)22-2)14(20)23-3/h5-7,18H,4H2,1-3H3,(H,17,21)
InChIKeyAHTMDAILFDPTFO-UHFFFAOYSA-N
XLogP2.52
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
CID 12930188
2-(ethoxycarbonylamino)-4-hydroxybenzoic acid
CID 19845793
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
CID 174441448
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate
CID 88680000
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 4-chloro-2-[(2-methylbenzoyl)amino]benzoate
CID 16725910
ethyl 4-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoate
CID 44577383

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate (CID 100974539) is dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate is CCOC(=O)Nc1cc(Cl)ccc1C(O)=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate?
The InChIKey is AHTMDAILFDPTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO7/c1-4-24-15(21)17-10-7-8(16)5-6-9(10)12(18)11(13(19)22-2)14(20)23-3/h5-7,18H,4H2,1-3H3,(H,17,21).
What are the key properties of dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate?
dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate has a molecular weight of 357.75 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate is sourced from PubChem (CID 100974539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).