[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate

C24H24N2O5 — CID 129147443

IUPAC[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate
SMILESN#CCCCOc1cc(OCCCC#N)cc(C(=O)Oc2ccc(/C=C/CO)cc2)c1
InChIInChI=1S/C24H24N2O5/c25-11-1-3-14-29-22-16-20(17-23(18-22)30-15-4-2-12-26)24(28)31-21-9-7-19(8-10-21)6-5-13-27/h5-10,16-18,27H,1-4,13-15H2/b6-5+
InChIKeyVPNJQAFCJLPSGN-AATRIKPKSA-N
MW420.47 g/mol
LogP4.28
Rot. Bonds12

About [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate

[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate (PubChem CID 129147443) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate
PubChem CID129147443
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate
SMILESN#CCCCOc1cc(OCCCC#N)cc(C(=O)Oc2ccc(/C=C/CO)cc2)c1
InChIInChI=1S/C24H24N2O5/c25-11-1-3-14-29-22-16-20(17-23(18-22)30-15-4-2-12-26)24(28)31-21-9-7-19(8-10-21)6-5-13-27/h5-10,16-18,27H,1-4,13-15H2/b6-5+
InChIKeyVPNJQAFCJLPSGN-AATRIKPKSA-N
XLogP4.28
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(8-hydroxyoctoxy)-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 86732655
[4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 90381568
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-ol
CID 70597845
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)-3-(trifluoromethyl)benzoate
CID 123151835
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89400860
3-[4-(2-ethenoxyethoxy)phenyl]prop-2-en-1-ol
CID 123795084
[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]phenyl] 3,4,5-tris-decoxybenzoate
CID 102404541
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate?
The IUPAC name of [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate (CID 129147443) is [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate?
The canonical SMILES for [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate is N#CCCCOc1cc(OCCCC#N)cc(C(=O)Oc2ccc(/C=C/CO)cc2)c1.
What is the InChIKey of [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate?
The InChIKey is VPNJQAFCJLPSGN-AATRIKPKSA-N. The full InChI is InChI=1S/C24H24N2O5/c25-11-1-3-14-29-22-16-20(17-23(18-22)30-15-4-2-12-26)24(28)31-21-9-7-19(8-10-21)6-5-13-27/h5-10,16-18,27H,1-4,13-15H2/b6-5+.
What are the key properties of [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate?
[4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate has a molecular weight of 420.47 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-hydroxyprop-1-enyl]phenyl] 3,5-bis(3-cyanopropoxy)benzoate is sourced from PubChem (CID 129147443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).