[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate

C30H40N2O5 — CID 68612656

IUPAC[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
SMILESCCCCCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C30H40N2O5/c1-3-4-5-16-35-27-13-9-23(10-14-27)30(34)37-28-11-6-22(7-12-28)8-15-29(33)36-20-21(2)24-17-25(31)19-26(32)18-24/h6-8,11-12,15,17-19,21,23,27H,3-5,9-10,13-14,16,20,31-32H2,1-2H3/b15-8+
InChIKeyTXVASIUIKJAOAT-OVCLIPMQSA-N
MW508.66 g/mol
LogP5.88
Rot. Bonds12

About [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate

[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate (PubChem CID 68612656) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
PubChem CID68612656
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
SMILESCCCCCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C30H40N2O5/c1-3-4-5-16-35-27-13-9-23(10-14-27)30(34)37-28-11-6-22(7-12-28)8-15-29(33)36-20-21(2)24-17-25(31)19-26(32)18-24/h6-8,11-12,15,17-19,21,23,27H,3-5,9-10,13-14,16,20,31-32H2,1-2H3/b15-8+
InChIKeyTXVASIUIKJAOAT-OVCLIPMQSA-N
XLogP5.88
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate (CID 68612656) is [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate is CCCCCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate?
The InChIKey is TXVASIUIKJAOAT-OVCLIPMQSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-3-4-5-16-35-27-13-9-23(10-14-27)30(34)37-28-11-6-22(7-12-28)8-15-29(33)36-20-21(2)24-17-25(31)19-26(32)18-24/h6-8,11-12,15,17-19,21,23,27H,3-5,9-10,13-14,16,20,31-32H2,1-2H3/b15-8+.
What are the key properties of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate?
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate is sourced from PubChem (CID 68612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).