diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate

C28H43NO6 — CID 154170681

IUPACdiethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate
SMILESCCCCCCCCCCOc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1OCC1CC1
InChIInChI=1S/C28H43NO6/c1-4-7-8-9-10-11-12-13-18-34-25-17-16-23(19-26(25)35-21-22-14-15-22)29-20-24(27(30)32-5-2)28(31)33-6-3/h16-17,19-20,22,29H,4-15,18,21H2,1-3H3
InChIKeyLKUVQZIGMJFUHU-UHFFFAOYSA-N
MW489.65 g/mol
LogP6.42
Rot. Bonds19

About diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate

diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate (PubChem CID 154170681) has the molecular formula C28H43NO6 and a molecular weight of 489.65 g/mol. Its IUPAC name is diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate
PubChem CID154170681
Molecular FormulaC28H43NO6
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Namediethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate
SMILESCCCCCCCCCCOc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1OCC1CC1
InChIInChI=1S/C28H43NO6/c1-4-7-8-9-10-11-12-13-18-34-25-17-16-23(19-26(25)35-21-22-14-15-22)29-20-24(27(30)32-5-2)28(31)33-6-3/h16-17,19-20,22,29H,4-15,18,21H2,1-3H3
InChIKeyLKUVQZIGMJFUHU-UHFFFAOYSA-N
XLogP6.42
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione
CID 23657456
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
diethyl 2-[(3-bromo-4-methylanilino)methylidene]propanedioate
CID 15462229
sodium;4-[[4-(cyclopropylmethoxy)-3-decoxyphenyl]diazenyl]benzenesulfonic acid;hydride
CID 173456724
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880
diethyl 2-[(3-acetamidoanilino)methylidene]propanedioate
CID 2485674
diethyl 2-[(3-carbamothioyl-4-chloroanilino)methylidene]propanedioate
CID 15050596

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate (CID 154170681) is diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate is CCCCCCCCCCOc1ccc(NC=C(C(=O)OCC)C(=O)OCC)cc1OCC1CC1.
What is the InChIKey of diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate?
The InChIKey is LKUVQZIGMJFUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO6/c1-4-7-8-9-10-11-12-13-18-34-25-17-16-23(19-26(25)35-21-22-14-15-22)29-20-24(27(30)32-5-2)28(31)33-6-3/h16-17,19-20,22,29H,4-15,18,21H2,1-3H3.
What are the key properties of diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate?
diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate has a molecular weight of 489.65 g/mol, XLogP of 6.42, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(cyclopropylmethoxy)-4-decoxyanilino]methylidene]propanedioate is sourced from PubChem (CID 154170681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).