[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate

C27H25N3O5 — CID 90381568

IUPAC[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
SMILESN#CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C27H25N3O5/c28-13-1-2-14-33-24-10-6-21(7-11-24)27(32)35-25-8-3-19(4-9-25)5-12-26(31)34-18-20-15-22(29)17-23(30)16-20/h3-12,15-17H,1-2,14,18,29-30H2/b12-5+
InChIKeyDTPTWBXSUCICOL-LFYBBSHMSA-N
MW471.51 g/mol
LogP4.51
Rot. Bonds10

About [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate

[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate (PubChem CID 90381568) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
PubChem CID90381568
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
SMILESN#CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C27H25N3O5/c28-13-1-2-14-33-24-10-6-21(7-11-24)27(32)35-25-8-3-19(4-9-25)5-12-26(31)34-18-20-15-22(29)17-23(30)16-20/h3-12,15-17H,1-2,14,18,29-30H2/b12-5+
InChIKeyDTPTWBXSUCICOL-LFYBBSHMSA-N
XLogP4.51
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate with MolForge

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Related Compounds

[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89400860
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate
CID 129147443
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
The IUPAC name of [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate (CID 90381568) is [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate is N#CCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
The InChIKey is DTPTWBXSUCICOL-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H25N3O5/c28-13-1-2-14-33-24-10-6-21(7-11-24)27(32)35-25-8-3-19(4-9-25)5-12-26(31)34-18-20-15-22(29)17-23(30)16-20/h3-12,15-17H,1-2,14,18,29-30H2/b12-5+.
What are the key properties of [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?
[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate is sourced from PubChem (CID 90381568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).