[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate

C27H26N4O5 — CID 12050597

IUPAC[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-2-35-25(33)18-31(22-6-4-3-5-7-22)24(32)17-10-19-8-11-20(12-9-19)26(34)36-23-15-13-21(14-16-23)30-27(28)29/h3-17H,2,18H2,1H3,(H4,28,29,30)/b17-10+
InChIKeyPGBWMOZXJSSPPV-LICLKQGHSA-N
MW486.53 g/mol
LogP3.42
Rot. Bonds9

About [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate

[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 12050597) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
PubChem CID12050597
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOC(=O)CN(C(=O)/C=C/c1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-2-35-25(33)18-31(22-6-4-3-5-7-22)24(32)17-10-19-8-11-20(12-9-19)26(34)36-23-15-13-21(14-16-23)30-27(28)29/h3-17H,2,18H2,1H3,(H4,28,29,30)/b17-10+
InChIKeyPGBWMOZXJSSPPV-LICLKQGHSA-N
XLogP3.42
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 20575346
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[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
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CID 12050601
[4-[butyl(propanoyl)amino]phenyl] 4-(diaminomethylideneamino)benzoate
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methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate (CID 12050597) is [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate is CCOC(=O)CN(C(=O)/C=C/c1ccc(C(=O)Oc2ccc(N=C(N)N)cc2)cc1)c1ccccc1.
What is the InChIKey of [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is PGBWMOZXJSSPPV-LICLKQGHSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-2-35-25(33)18-31(22-6-4-3-5-7-22)24(32)17-10-19-8-11-20(12-9-19)26(34)36-23-15-13-21(14-16-23)30-27(28)29/h3-17H,2,18H2,1H3,(H4,28,29,30)/b17-10+.
What are the key properties of [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate?
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 486.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 12050597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).